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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-22.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:26:34 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.10000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.489449 0.000000 1.000000 0.000000
IC 9.489449 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53256.94 MHz ( 1.776460 cm-1)
@ Nuclear repulsion energy : 22.272727272727 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.693184 -1.339667 -0.490421
Huckel EHT eigenvalues for symmetry : 2
-0.636431
Huckel EHT eigenvalues for symmetry : 3
-0.636431
Huckel EHT eigenvalues for symmetry : 5
-15.688804 -0.821373 -0.244149
Huckel EHT eigenvalues for symmetry : 6
-0.380969
Huckel EHT eigenvalues for symmetry : 7
-0.380969
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:26:35 2019
Host name : nazare073.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.668041288 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010425
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.948819071 4.98D-01 -2.81D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.001160
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.959336958 1.00D-01 -1.05D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006178
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.960141973 2.16D-02 -8.05D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005481
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.960187316 3.36D-03 -4.53D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005654
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.960188524 3.05D-04 -1.21D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005637
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.960188530 2.34D-05 -6.53D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005640
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.960188530 2.89D-06 -4.66D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005640
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.960188530 4.22D-07 -8.24D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.960188530177 4.22D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.70560808 -1.42310901 -0.62654399 0.39729730 0.54934039
1.05180500 1.61080329 2.02133247 2.96107125 3.80973384
4.46849355 4.75952127 5.66296970 6.88137027 8.62440919
11.56106019
2 B3u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502
3.99028667 5.31969330 5.47015568
3 B2u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502
3.99028667 5.31969330 5.47015568
4 B1g 1.05180500 3.80973384 4.75952127
5 B1u -15.70314218 -0.79940273 0.40491501 0.71006592 0.96138294
1.48681741 1.83338143 2.16602748 4.52583457 4.75959345
4.88194004 5.17336756 6.26289697 10.22424411 12.05535098
17.78781820
6 B2g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773
4.89967631 6.02585087 6.59510737
7 B3g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773
4.89967631 6.02585087 6.59510737
8 Au 1.48681741 4.88194004 5.17336756
E(LUMO) : 0.12879023 au (symmetry 6)
- E(HOMO) : -0.58603144 au (symmetry 2)
------------------------------------------
gap : 0.71482167 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.140 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.960188530177
@ Nuclear repulsion: 22.272727272727
@ Electronic energy: -131.232915802904
@ Final gradient norm: 0.000000421989
Date and time (Linux) : Wed Oct 9 09:26:35 2019
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7044 -0.0215 0.0098 0.0329 0.0441 0.0000 -0.2632
2 N :s -0.0088 0.6033 0.2651 -0.1829 0.1212 0.0000 -1.3976
3 N :s 0.0036 -0.0002 -0.0135 -0.5580 0.0375 -0.0000 0.8095
4 N :s 0.0001 -0.1193 0.1852 2.2002 0.0928 -0.0000 -1.3557
5 N :pz -0.0051 -0.3155 0.6949 -0.1465 -0.0400 -0.0000 0.2525
6 N :pz 0.0037 0.0503 -0.0511 -0.0632 -0.8987 0.0000 -0.8030
7 N :pz 0.0016 0.0840 -0.0797 -0.0565 1.2823 0.0000 0.7321
8 N :dxx 0.0006 -0.0029 0.0022 -0.0597 -0.0077 0.0043 0.1047
9 N :dyy 0.0006 -0.0029 0.0022 -0.0597 -0.0077 -0.0043 0.1047
10 N :dzz 0.0010 0.0124 -0.0126 -0.0711 0.0311 -0.0000 0.1162
11 N :dxx 0.0014 -0.0053 -0.0049 -0.4133 0.0424 -0.3090 0.8618
12 N :dyy 0.0014 -0.0053 -0.0049 -0.4133 0.0424 0.3090 0.8618
13 N :dzz 0.0012 0.0102 -0.0192 -0.4429 -0.0056 -0.0000 0.2283
14 N :fxxz -0.0002 0.0001 -0.0005 -0.0048 0.0595 0.0034 0.0375
15 N :fyyz -0.0002 0.0001 -0.0005 -0.0048 0.0595 -0.0034 0.0375
16 N :fzzz -0.0001 -0.0038 0.0028 0.0063 0.0637 -0.0000 0.0526
Orbital 8 9 10 11 12 13
1 N :s 0.5373 0.1799 0.0000 0.2201 -0.0000 -0.2397
2 N :s 2.4580 0.7588 0.0000 0.9193 -0.0000 -0.8016
3 N :s -0.4187 0.0999 -0.0000 -0.4640 0.0000 0.3404
4 N :s -0.0582 -0.5289 0.0000 0.2422 0.0000 0.0780
5 N :pz 0.9450 -2.5821 0.0000 -0.6924 0.0000 -0.1712
6 N :pz -1.7252 3.8911 0.0000 0.9604 -0.0000 3.9411
7 N :pz 0.4431 0.4588 0.0000 -0.1973 -0.0000 -0.5918
8 N :dxx -0.0738 -0.0160 0.0632 0.1344 -0.4068 0.0950
9 N :dyy -0.0738 -0.0160 -0.0632 0.1344 0.4068 0.0950
10 N :dzz -0.0503 -0.0110 0.0000 -0.5320 0.0000 -0.1253
11 N :dxx -0.2312 0.1095 -0.0806 -0.4039 0.1757 0.0521
12 N :dyy -0.2312 0.1095 0.0806 -0.4039 -0.1757 0.0521
13 N :dzz -0.8841 -0.2919 -0.0000 0.1325 0.0000 0.1953
14 N :fxxz 0.1007 -0.1908 -0.3093 -0.0950 -0.0514 -0.5429
15 N :fyyz 0.1007 -0.1908 0.3093 -0.0950 0.0514 -0.5429
16 N :fzzz 0.1118 -0.3417 -0.0000 -0.0326 0.0000 -0.6583
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153
2 N :px -0.0173 -1.0534 0.4164 4.7624 -0.0343 -0.0000 -0.8888
3 N :px -0.0172 0.8271 -0.1533 0.4248 0.1622 0.0000 0.1322
4 N :dxz -0.0171 0.0111 0.0061 0.0235 -0.4700 -0.0000 0.7153
5 N :dxz -0.0386 0.0625 0.6288 0.0693 0.2922 0.0000 -0.3890
6 N :fxxx 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477
7 N :fxyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477
8 N :fxzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 0.0000 0.4085
Orbital 8
1 N :px -0.8811
2 N :px 4.6773
3 N :px -0.1932
4 N :dxz 0.0721
5 N :dxz -0.0185
6 N :fxxx -0.7102
7 N :fxyy -0.7102
8 N :fxzz -0.5254
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153
2 N :py -0.0173 -1.0534 0.4164 4.7624 -0.0343 0.0000 -0.8888
3 N :py -0.0172 0.8271 -0.1533 0.4248 0.1622 -0.0000 0.1322
4 N :dyz -0.0171 0.0111 0.0061 0.0235 -0.4700 0.0000 0.7153
5 N :dyz -0.0386 0.0625 0.6288 0.0693 0.2922 -0.0000 -0.3890
6 N :fxxy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477
7 N :fyyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477
8 N :fyzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 -0.0000 0.4085
Orbital 8
1 N :py -0.8811
2 N :py 4.6773
3 N :py -0.1932
4 N :dyz 0.0721
5 N :dyz -0.0185
6 N :fxxy -0.7102
7 N :fyyy -0.7102
8 N :fyzz -0.5254
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0086 -0.1264 0.8136
2 N :dxy 0.6180 0.1611 -0.3515
3 N :fxyz -0.0067 0.6185 0.1029
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7039 0.0026 0.0334 -0.0282 -0.0004 0.0000 -0.0842
2 N :s -0.0119 0.6635 0.4405 -0.1073 -0.4542 0.0000 -0.6964
3 N :s 0.0035 0.0089 0.1629 -0.8886 -0.4906 0.0000 1.2829
4 N :s -0.0022 0.0220 3.5212 11.0709 9.5142 -0.0000 -3.0147
5 N :pz -0.0046 0.3090 -0.0478 -0.3672 0.7466 -0.0000 -0.8100
6 N :pz 0.0073 -0.0274 -0.1156 -0.4707 -0.4657 0.0000 -0.8257
7 N :pz 0.0028 -0.0281 -2.7401 -3.5262 -4.1462 0.0000 0.2153
8 N :dxx 0.0007 0.0022 0.0240 -0.0849 -0.0544 -0.0093 0.1422
9 N :dyy 0.0007 0.0022 0.0240 -0.0849 -0.0544 0.0093 0.1422
10 N :dzz 0.0011 -0.0010 0.0099 -0.0735 -0.0103 -0.0000 0.1225
11 N :dxx 0.0015 0.0061 0.0685 -0.7004 -0.5233 0.4349 0.8616
12 N :dyy 0.0015 0.0061 0.0685 -0.7004 -0.5233 -0.4349 0.8616
13 N :dzz 0.0006 0.0008 0.3128 -0.5132 0.1680 -0.0000 1.6314
14 N :fxxz -0.0003 0.0012 -0.0095 0.0261 0.0136 0.0004 -0.0231
15 N :fyyz -0.0003 0.0012 -0.0095 0.0261 0.0136 -0.0004 -0.0231
16 N :fzzz -0.0004 0.0012 -0.0259 -0.0155 -0.0516 -0.0000 -0.0458
Orbital 8 9 10 11 12
1 N :s 0.3950 0.0021 0.0074 0.0000 0.0000
2 N :s 2.0340 0.2974 0.0946 0.0000 0.0000
3 N :s -0.7444 1.0591 -0.2001 0.0000 0.0000
4 N :s 8.2432 1.3011 1.6855 -0.0000 -0.0000
5 N :pz -0.8582 1.4827 -1.6282 -0.0000 -0.0000
6 N :pz -0.1323 -2.7663 2.2479 0.0000 0.0000
7 N :pz -2.9449 -1.7187 -0.0942 0.0000 0.0000
8 N :dxx -0.0814 0.1993 0.0585 -0.4190 0.0372
9 N :dyy -0.0814 0.1993 0.0585 0.4190 -0.0372
10 N :dzz -0.0860 0.0429 -0.0207 -0.0000 -0.0000
11 N :dxx -1.0170 0.2090 -0.3149 0.2502 -0.1599
12 N :dyy -1.0170 0.2090 -0.3149 -0.2502 0.1599
13 N :dzz 0.0949 1.4973 -0.1361 -0.0000 -0.0000
14 N :fxxz -0.0448 -0.0920 0.1712 0.0221 0.4447
15 N :fyyz -0.0448 -0.0920 0.1712 -0.0221 -0.4447
16 N :fzzz -0.0648 -0.2852 -0.3551 -0.0000 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989
2 N :px -0.1211 -0.9976 0.2059 5.2847 0.0000 -0.0983 6.6900
3 N :px 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563
4 N :dxz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202
5 N :dxz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391
6 N :fxxx 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099
7 N :fxyy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099
8 N :fxzz 0.0091 0.0864 -0.0962 -0.4023 -0.0000 0.4916 -0.7588
Orbital 8
1 N :px 1.2154
2 N :px -3.1282
3 N :px -0.4323
4 N :dxz 0.4753
5 N :dxz 1.1671
6 N :fxxx 0.3557
7 N :fxyy 0.3557
8 N :fxzz -0.5879
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989
2 N :py -0.1211 -0.9976 0.2059 5.2847 -0.0000 -0.0983 6.6900
3 N :py 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563
4 N :dyz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202
5 N :dyz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391
6 N :fxxy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099
7 N :fyyy 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099
8 N :fyzz 0.0091 0.0864 -0.0962 -0.4023 0.0000 0.4916 -0.7588
Orbital 8
1 N :py 1.2154
2 N :py -3.1282
3 N :py -0.4323
4 N :dyz 0.4753
5 N :dyz 1.1671
6 N :fxxy 0.3557
7 N :fyyy 0.3557
8 N :fyzz -0.5879
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0186 -0.8379 0.0743
2 N :dxy 0.8698 0.5004 -0.3198
3 N :fxyz 0.0007 0.0441 0.8893
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 09:26:35 2019
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7056
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7031
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.3553848403907978
Iter. 1: Coupled cluster CC2 energy : -109.3550014146708520
Iter. 2: Coupled cluster CC2 energy : -109.3629761407129735
Iter. 3: Coupled cluster CC2 energy : -109.3644143334658168
Iter. 4: Coupled cluster CC2 energy : -109.3643383770497479
Iter. 5: Coupled cluster CC2 energy : -109.3643396629212248
Iter. 6: Coupled cluster CC2 energy : -109.3643424762165495
Iter. 7: Coupled cluster CC2 energy : -109.3643424224300986
Iter. 8: Coupled cluster CC2 energy : -109.3643423284636356
Iter. 9: Coupled cluster CC2 energy : -109.3643423103835630
Iter. 10: Coupled cluster CC2 energy : -109.3643423143299316
CC2 energy converged to within 0.10D-07 is -109.364342314330
Final 2-norm of the CC vector function: 1.25477644D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9601885302
Total MP2 energy: -109.3553848404
Total CC2 energy: -109.3643423143
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6607564170 17.9800967310
2 0.7869832834 21.4149044927
3 0.8028712510 21.8472380809
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.703585897372022
@@ 1 2 -108.577359030884395
@@ 1 3 -108.561471063372807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3176 %
Double Excitation Contribution : 5.6824 %
||T1||/||T2|| : 4.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.962188 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106415 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9933 %
Double Excitation Contribution : 4.0067 %
||T1||/||T2|| : 4.8947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.714371 |
| 2 2 | 1 1 | 27 | | -0.394471 |
| 3 3 | 1 1 | 34 | | -0.394471 |
| 5 5 | 1 1 | 41 | | -0.365565 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063265 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6260 %
Double Excitation Contribution : 3.3740 %
||T1||/||T2|| : 5.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.693893 |
| 3 3 | 1 1 | 34 | | -0.693893 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.068765 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.068765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036737
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192060163 16.8494528140
2 0.7476018873 20.3432821906
3 0.7761720919 21.1207170053
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.745136298055201
@@ 1 2 -108.616740427059355
@@ 1 3 -108.588170222446777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2776 %
Double Excitation Contribution (+/-): 0.6017 % / 1.1207 %
||T1||/||T2|| : 7.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.968779 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.036664 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.036664 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.049132 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.049132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8601 %
Double Excitation Contribution (+/-): 0.3937 % / 0.7462 %
||T1||/||T2|| : 9.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.619665 |
| 2 2 | 1 1 | 27 | | -0.328014 |
| 3 3 | 1 1 | 34 | | -0.328014 |
| 5 5 | 1 1 | 41 | | 0.595448 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.025776 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.025776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7735 %
Double Excitation Contribution (+/-): 0.4691 % / 0.7574 %
||T1||/||T2|| : 8.9740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.585969 |
| 2 2 | 1 1 | 27 | | 0.559470 |
| 3 3 | 1 1 | 34 | | 0.559470 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.024454 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.024454 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.027066 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.027066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5059409767 13.7673543039
2 0.7000825379 19.0502149164
3 0.7566734326 20.5901314955
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.858401337652268
@@ 2 2 -108.664259776469422
@@ 2 3 -108.607668881745951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5278 %
Double Excitation Contribution : 8.4722 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.943231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.166193 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.133166 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.067064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8957 %
Double Excitation Contribution : 3.1043 %
||T1||/||T2|| : 5.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.980838 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069704 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049589 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.037861 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.041866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4031 %
Double Excitation Contribution : 5.5969 %
||T1||/||T2|| : 4.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.966930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.048434 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.059897 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.049798 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.097371 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.096990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194323
Printed all double excitations greater than 0.047315
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4121979640 11.2164771694
2 0.6736400097 18.3306771226
3 0.7492369473 20.3877744364
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.952144350313986
@@ 2 2 -108.690702304648852
@@ 2 3 -108.615105367062299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2357 %
Double Excitation Contribution (+/-): 0.4540 % / 1.3103 %
||T1||/||T2|| : 7.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.974084 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044101 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.043923 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.2953 % / 0.6322 %
||T1||/||T2|| : 10.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.963473 |
| 2 1 | 1 2 | 8 | | 0.210707 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019927 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023719 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.019608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0783 %
Double Excitation Contribution (+/-): 0.5683 % / 1.3534 %
||T1||/||T2|| : 7.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.209129 |
| 2 1 | 1 2 | 8 | | -0.962810 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.033566 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.035678 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.029256 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.046514 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027725
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5059409767 13.7673543039
2 0.7000825379 19.0502149164
3 0.7566734326 20.5901314955
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.858401337652268
@@ 3 2 -108.664259776469422
@@ 3 3 -108.607668881745951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5278 %
Double Excitation Contribution : 8.4722 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.943231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.133166 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.166193 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.067064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8957 %
Double Excitation Contribution : 3.1043 %
||T1||/||T2|| : 5.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.980838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069704 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049589 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.037861 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.041866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4031 %
Double Excitation Contribution : 5.5969 %
||T1||/||T2|| : 4.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.966930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.048434 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.049798 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.059897 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.096990 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.097371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194323
Printed all double excitations greater than 0.047315
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4121979640 11.2164771694
2 0.6736400097 18.3306771226
3 0.7492369473 20.3877744364
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.952144350313986
@@ 3 2 -108.690702304648880
@@ 3 3 -108.615105367062299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2357 %
Double Excitation Contribution (+/-): 0.4540 % / 1.3103 %
||T1||/||T2|| : 7.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.974084 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059269 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044101 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.043923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.2953 % / 0.6322 %
||T1||/||T2|| : 10.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.963473 |
| 3 1 | 1 2 | 8 | | 0.210707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019927 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023719 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.019608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0783 %
Double Excitation Contribution (+/-): 0.5683 % / 1.3534 %
||T1||/||T2|| : 7.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.209129 |
| 3 1 | 1 2 | 8 | | -0.962810 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.033566 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.035678 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.029256 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.047382 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.046514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8028707021 21.8472231468
2 0.8077852819 21.9809556638
3 1.2058558246 32.8130061455
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.561471612190346
@@ 4 2 -108.556557032471744
@@ 4 3 -108.158486489713638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0480 %
Double Excitation Contribution : 3.9520 %
||T1||/||T2|| : 4.9299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.691793 |
| 3 2 | 1 1 | 7 | | 0.691836 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.042123 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.050448 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.050445 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.042119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4093 %
Double Excitation Contribution : 3.5907 %
||T1||/||T2|| : 5.1817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.693159 |
| 3 2 | 1 1 | 7 | | 0.693165 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.042376 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.045342 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.045342 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.042376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196377
Printed all double excitations greater than 0.037898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6524 %
Double Excitation Contribution : 6.3476 %
||T1||/||T2|| : 3.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.967400 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.122934 |
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | -0.055185 |
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | -0.055185 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.092551 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.092551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.193548
Printed all double excitations greater than 0.050389
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7911168633 21.5273849235
2 0.8082475607 21.9935349115
3 1.2002648576 32.6608681947
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.573225450983784
@@ 4 2 -108.556094753608846
@@ 4 3 -108.164077456697825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.1967 % / 0.7890 %
||T1||/||T2|| : 10.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.702308 |
| 3 2 | 1 1 | 7 | | 0.702275 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022640 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8632 %
Double Excitation Contribution (+/-): 0.2039 % / 0.9329 %
||T1||/||T2|| : 9.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.701908 |
| 3 2 | 1 1 | 7 | | 0.701967 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.025697 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.025694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3591 %
Double Excitation Contribution (+/-): 0.4989 % / 1.1420 %
||T1||/||T2|| : 7.7422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.988643 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.035146 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.035146 |
| 7 5 2 1 | 2 9 1 1 | 8 9 | (-) 4494 | 0.026262 |
| 4 5 5 1 | 3 8 1 1 | 25 8 | (-) 4486 | 0.026262 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.045992 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.045992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025620
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3633888537 9.8883137162
2 0.5485104613 14.9257289063
3 0.6678521211 18.1731806626
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.000953460610091
@@ 5 2 -108.815831853003303
@@ 5 3 -108.696490193231611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7227 %
Double Excitation Contribution : 2.2773 %
||T1||/||T2|| : 6.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.691001 |
| 7 3 | 1 1 | 37 | | -0.691001 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.033944 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.033944 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.032878 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.032025 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.032878 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.032025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2755 %
Double Excitation Contribution : 2.7245 %
||T1||/||T2|| : 5.9752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.199311 |
| 6 2 | 1 1 | 29 | | 0.649900 |
| 7 3 | 1 1 | 37 | | 0.649900 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034527 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034527 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.034442 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.034442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4417 %
Double Excitation Contribution : 5.5583 %
||T1||/||T2|| : 4.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.960940 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.061977 |
| 1 1 5 1 | 6 3 1 2 | 50 16 | 905 | 0.050198 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099493 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194362
Printed all double excitations greater than 0.047152
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2609967029 7.1020815603
2 0.3030825206 8.2472949159
3 0.6384154524 17.3721681607
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.103345611422938
@@ 5 2 -109.061259793710008
@@ 5 3 -108.725926861933814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4990 %
Double Excitation Contribution (+/-): 0.1621 % / 0.3389 %
||T1||/||T2|| : 14.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.688624 |
| 7 3 | 1 1 | 37 | | 0.688624 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003800 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003800 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003245 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003530 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004053 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004320 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003245 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004320 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003530 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004053 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005361 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003904 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010266 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005544 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003932 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003132 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004649 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003266 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004279 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003719 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004555 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012323 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003240 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003266 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004279 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003719 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004555 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.002944 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003088 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003142 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004714 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010266 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010990 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005544 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003641 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003932 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (+) 1974 | 0.002950 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008924 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003252 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003132 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004648 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012323 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005361 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003904 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003240 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004649 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003871 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003813 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003871 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003813 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003522 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003011 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004416 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005215 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005215 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009063 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003343 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009063 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003343 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003061 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004175 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003085 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004812 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003118 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005431 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003683 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009028 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006227 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003234 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003386 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003311 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006203 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009028 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007868 |
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002997 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003683 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003854 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002833 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003522 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003011 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004416 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009063 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005215 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003343 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009063 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003343 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004175 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003061 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003085 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005215 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009028 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003683 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004812 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005431 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007868 |
| 7 1 1 3 | 1 10 1 1 | 1 27 | (+) 5639 | -0.002997 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003683 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.006227 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003234 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003386 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003311 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006203 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009028 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003118 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003854 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.002833 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003266 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003266 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004714 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010990 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003641 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008924 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003252 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004648 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 6450 | -0.002950 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.002944 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003088 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4704 %
Double Excitation Contribution (+/-): 0.1283 % / 0.4013 %
||T1||/||T2|| : 13.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.692076 |
| 7 3 | 1 1 | 37 | | 0.692076 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003714 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003714 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | -0.003028 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003432 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004240 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004572 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003028 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004572 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003432 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004240 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.005501 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003931 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004948 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013020 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003856 |
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003466 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003159 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010665 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003695 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005237 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004459 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003424 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003436 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004049 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004009 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004663 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.002976 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012608 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003378 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003460 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003790 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003436 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.002976 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004049 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004009 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004663 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003424 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003460 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003790 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.009548 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.004948 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.006834 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013020 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004286 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003856 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003466 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010665 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003497 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003695 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005237 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012608 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005501 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003931 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003378 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004459 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003159 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003478 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003730 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003478 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003730 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003575 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003040 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004445 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004922 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009058 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003359 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004088 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003170 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004352 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003092 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004984 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003084 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005567 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003747 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003616 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004182 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008700 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003241 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007009 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003435 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003057 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.003747 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003466 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006709 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003843 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003803 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003575 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003040 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004445 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004088 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004922 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009058 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003359 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004352 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003170 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003092 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003843 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004984 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003435 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005567 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004182 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003747 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003241 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003616 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007009 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003057 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003747 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003466 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006709 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.008700 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003084 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003803 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004664 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004620 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003686 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004376 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004715 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004664 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004620 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009548 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006834 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004286 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003497 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003686 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004376 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.002911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2819 %
Double Excitation Contribution (+/-): 0.5849 % / 1.1333 %
||T1||/||T2|| : 7.5633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.970028 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048184 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048184 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.034948 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.034948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026215
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3192105614 8.6861612290
2 0.7338831808 19.9699771971
3 0.8895385547 24.2055753819
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.045131752973177
@@ 6 2 -108.630459133561331
@@ 6 3 -108.474803759615099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0950 %
Double Excitation Contribution : 4.9050 %
||T1||/||T2|| : 4.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.961936 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049295 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.047902 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117186 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.094932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5375 %
Double Excitation Contribution : 3.4625 %
||T1||/||T2|| : 5.2803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.970431 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.045040 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | 0.037647 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.050180 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.050010 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.046263 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.055819 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.051761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0087 %
Double Excitation Contribution : 9.9913 %
||T1||/||T2|| : 3.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.876990 |
| 6 1 | 2 2 | 10 | | 0.322188 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 1 1 | 13 20 | 1096 | 0.090034 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.135686 |
| 6 1 2 2 | 4 11 1 1 | 32 25 | 1400 | 0.078819 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.141096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063218
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
3 8.80055215D-01 4.22360470D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.27427032
2 0.71024109
3 0.88005521
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00422360
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742931284 7.4638957031
2 0.7102126665 19.3258697387
3 0.8750530925 23.8114059035
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.090049185927654
@@ 6 2 -108.654129647837721
@@ 6 3 -108.489289221853653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.3758 % / 0.8763 %
||T1||/||T2|| : 8.8804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.978634 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034797 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046180 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.034667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0289 %
Double Excitation Contribution (+/-): 0.2712 % / 0.6998 %
||T1||/||T2|| : 10.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.956734 |
| 5 2 | 3 1 | 19 | | -0.215935 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.020718 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025544 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.021551 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.024365 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.021399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6940 %
Double Excitation Contribution (+/-): 0.3336 % / 0.9724 %
||T1||/||T2|| : 8.6931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.665423 |
| 5 2 | 2 1 | 18 | | -0.234740 |
| 6 1 | 2 2 | 10 | | -0.673365 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026867 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.026909 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | -0.024786 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.027412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022856
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3192105614 8.6861612290
2 0.7338831808 19.9699771971
3 0.8895385547 24.2055753819
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.045131752973163
@@ 7 2 -108.630459133561331
@@ 7 3 -108.474803759615099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0950 %
Double Excitation Contribution : 4.9050 %
||T1||/||T2|| : 4.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.961936 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049295 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.047902 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.094932 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5375 %
Double Excitation Contribution : 3.4625 %
||T1||/||T2|| : 5.2803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.970431 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | 0.037647 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.050180 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.045040 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.051761 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.046263 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.050010 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.055819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0087 %
Double Excitation Contribution : 9.9913 %
||T1||/||T2|| : 3.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.876990 |
| 7 1 | 2 2 | 10 | | 0.322188 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 1 1 | 13 20 | 1096 | 0.078819 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.141096 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | 1400 | 0.090034 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.135686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063218
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
3 8.80055215D-01 4.22360470D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.27427032
2 0.71024109
3 0.88005521
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00422360
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742931258 7.4638956327
2 0.7102126676 19.3258697695
3 0.8750530730 23.8114053744
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.090049188516019
@@ 7 2 -108.654129646706849
@@ 7 3 -108.489289241295850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.3758 % / 0.8763 %
||T1||/||T2|| : 8.8804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.978634 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.034667 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046180 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0289 %
Double Excitation Contribution (+/-): 0.2712 % / 0.6998 %
||T1||/||T2|| : 10.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.956734 |
| 5 3 | 3 1 | 22 | | -0.215935 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.020718 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.024365 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.021399 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.021551 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6940 %
Double Excitation Contribution (+/-): 0.3336 % / 0.9724 %
||T1||/||T2|| : 8.6931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.665419 |
| 5 3 | 2 1 | 21 | | -0.234741 |
| 7 1 | 2 2 | 10 | | -0.673368 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.026909 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | -0.024785 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026867 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.027412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022856
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3415216613 9.2932771418
2 0.3633886738 9.8883088212
3 0.9561561343 26.0183319356
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.022820653024979
@@ 8 2 -109.000953640496448
@@ 8 3 -108.408186180014624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0944 %
Double Excitation Contribution : 1.9056 %
||T1||/||T2|| : 7.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.690362 |
| 7 2 | 1 1 | 7 | | 0.690371 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007389 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007389 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.006845 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008610 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.006845 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008610 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009353 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018823 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018349 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007355 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007403 |
| 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.005905 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.009300 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014906 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023054 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008646 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007403 |
| 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.005905 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.009300 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009572 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011494 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007022 |
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006022 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010568 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007998 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006235 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010568 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007998 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006236 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011494 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007022 |
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006022 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007599 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009353 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014908 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023055 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008647 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007403 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018821 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018349 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007354 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007403 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009572 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007026 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007599 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007026 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007290 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006251 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009205 |
| 6 3 1 1 | 3 1 2 1 | 11 1 | 1322 | 0.005527 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019098 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010867 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006862 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019098 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.006862 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009100 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006056 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006390 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010867 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006453 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006453 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007020 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007020 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005775 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018687 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008318 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008319 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007412 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005775 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018687 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007412 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007843 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007290 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006251 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009205 |
| 7 2 1 1 | 3 1 2 1 | 11 1 | 2842 | -0.005527 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010867 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010867 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019099 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.006862 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019099 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006862 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009100 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006056 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006390 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008319 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005775 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005775 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006453 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007020 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007412 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006453 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007020 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008319 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018686 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018686 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007412 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007842 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009353 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.008545 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011697 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007403 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013330 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.006363 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006992 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007403 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.005558 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014256 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.006452 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009572 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008382 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009733 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009334 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005575 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009353 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006991 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007403 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.006364 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.008546 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011697 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007403 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.006452 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009572 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008382 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009733 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009333 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005575 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014256 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013330 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.005557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.005522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7228 %
Double Excitation Contribution : 2.2772 %
||T1||/||T2|| : 6.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.691002 |
| 7 2 | 1 1 | 7 | | 0.691000 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032871 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.032024 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032871 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.032024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1989 %
Double Excitation Contribution : 4.8011 %
||T1||/||T2|| : 4.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.681439 |
| 7 2 | 2 1 | 8 | | 0.681497 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.053199 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.063553 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.063552 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.053200 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.050230 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.050231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043823
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3030830016 8.2473080040
2 0.3399314372 9.2500049427
3 0.9465105340 25.7558617983
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.061259312731394
@@ 8 2 -109.024410877130862
@@ 8 3 -108.417831780373660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4705 %
Double Excitation Contribution (+/-): 0.1283 % / 0.4013 %
||T1||/||T2|| : 13.7055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692086 |
| 7 2 | 1 1 | 7 | | 0.692068 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003714 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003714 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003432 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004239 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003432 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004240 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003437 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007970 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008459 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003748 |
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | 0.003028 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004572 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009587 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010060 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004040 |
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | 0.003028 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004572 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004026 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003298 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005552 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003775 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003100 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005552 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003497 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003775 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003100 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004026 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003298 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003730 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003437 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009546 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009584 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006833 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010060 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004287 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004040 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007971 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008459 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003748 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003478 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003730 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003478 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003575 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003041 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004445 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009058 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003359 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004087 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003170 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004351 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003092 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004922 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004984 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003240 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003434 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007008 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003057 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003747 |
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003084 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005567 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008699 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004181 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003843 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004376 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003465 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006708 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003747 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003616 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003803 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003575 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003041 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004445 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004922 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004087 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009058 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003359 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004351 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003170 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003092 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004984 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005567 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004181 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003240 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003434 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003747 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007009 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003056 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003746 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003465 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006709 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003843 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004376 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008699 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003617 |
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003084 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003803 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004663 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004620 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005588 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004114 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004876 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.002975 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003405 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003686 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006875 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003158 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004714 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004049 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004009 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004662 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004459 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004663 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004620 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009548 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006834 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003405 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004287 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003686 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.002975 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005587 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004114 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003158 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004714 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004048 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004008 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004662 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004458 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006874 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003496 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.002911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2969 %
Double Excitation Contribution (+/-): 0.1582 % / 0.5449 %
||T1||/||T2|| : 11.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.694522 |
| 7 2 | 1 1 | 7 | | -0.694493 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003718 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003718 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.003445 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004330 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003445 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004330 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004899 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004702 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.005886 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.009940 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.004074 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004676 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011088 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010877 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003986 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004677 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004581 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004812 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003760 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003538 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004017 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003576 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.007339 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003915 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004017 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003576 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003760 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003538 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003822 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004899 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004702 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009823 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.011090 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.008076 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.010877 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004633 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.003986 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005885 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009940 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004074 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004581 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004812 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003535 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003822 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003535 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003665 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004628 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004298 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016077 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004298 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004129 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003365 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009148 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.015982 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004563 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005080 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007184 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.003944 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005612 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004031 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.007029 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004581 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.003435 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006857 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.003559 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.007029 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004031 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003942 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003665 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004628 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016077 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004298 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004297 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.015982 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004563 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004129 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | 0.003365 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005080 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005612 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.003559 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.007029 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.004031 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007183 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003944 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003435 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006858 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004031 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004581 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.007029 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003942 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004899 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004702 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.005903 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004229 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.005139 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005166 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008718 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004812 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004212 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004186 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004888 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004688 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004899 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004702 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009822 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.008076 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005166 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004633 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005905 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004229 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004812 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004212 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004186 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004888 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004688 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008718 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003915 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7156 %
Double Excitation Contribution (+/-): 0.2583 % / 1.0261 %
||T1||/||T2|| : 8.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.689512 |
| 7 2 | 2 1 | 8 | | 0.689422 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.027048 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.027039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022666
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3643423143299316
Iter. 1: Coupled cluster CCSD energy : -109.3306726890280487
Iter. 2: Coupled cluster CCSD energy : -109.3431742031174849
Iter. 3: Coupled cluster CCSD energy : -109.3458523046174662
Iter. 4: Coupled cluster CCSD energy : -109.3468054593599845
Iter. 5: Coupled cluster CCSD energy : -109.3469545779672956
Iter. 6: Coupled cluster CCSD energy : -109.3469794380126672
Iter. 7: Coupled cluster CCSD energy : -109.3469856233172237
Iter. 8: Coupled cluster CCSD energy : -109.3469860980354582
Iter. 9: Coupled cluster CCSD energy : -109.3469860300089351
Iter. 10: Coupled cluster CCSD energy : -109.3469860446869575
Iter. 11: Coupled cluster CCSD energy : -109.3469860421148780
CCSD energy converged to within 0.10D-07 is -109.346986042115
Final 2-norm of the CC vector function: 2.98600831D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3643423143
Total CCSD energy: -109.3469860421
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6600364648 17.9605058372
2 0.6698696299 18.2280798696
3 0.7585909730 20.6423104251
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.686949577278654
@@ 1 2 -108.677116412223157
@@ 1 3 -108.588395069091646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8676 %
Double Excitation Contribution : 68.1324 %
||T1||/||T2|| : 0.6839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.524673 |
| 2 2 | 1 1 | 27 | | -0.130615 |
| 3 3 | 1 1 | 34 | | -0.130615 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.304004 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.304004 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.609689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.112903
Printed all double excitations greater than 0.165085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0805 %
Double Excitation Contribution : 35.9195 %
||T1||/||T2|| : 1.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.790398 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.206099 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.206099 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.432151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.160101
Printed all double excitations greater than 0.119866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3949 %
Double Excitation Contribution : 27.6051 %
||T1||/||T2|| : 1.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.597802 |
| 3 3 | 1 1 | 34 | | -0.597802 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.245408 |
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.137502 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.245408 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.137502 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.183565 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.183565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.170170
Printed all double excitations greater than 0.105081
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6243941193 16.9906282781
2 0.7418531917 20.1868522254
3 0.7621618011 20.7394776010
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.722591922839143
@@ 1 2 -108.605132850464173
@@ 1 3 -108.584824240974072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4287 %
Double Excitation Contribution (+/-): 0.3432 % / 1.2281 %
||T1||/||T2|| : 7.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.962913 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045854 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4068 %
Double Excitation Contribution (+/-): 0.5292 % / 1.0640 %
||T1||/||T2|| : 7.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.527373 |
| 2 2 | 1 1 | 27 | | -0.451578 |
| 3 3 | 1 1 | 34 | | -0.451578 |
| 5 5 | 1 1 | 41 | | 0.498995 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.028560 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.028560 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8756 %
Double Excitation Contribution (+/-): 0.8106 % / 1.3138 %
||T1||/||T2|| : 6.7877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.577291 |
| 2 2 | 1 1 | 27 | | 0.500895 |
| 3 3 | 1 1 | 34 | | 0.500895 |
| 5 5 | 1 1 | 41 | | 0.365786 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.072545 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.036138 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.036138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029151
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4887571368 13.2997582359
2 0.6861170464 18.6701945631
3 0.7471951109 20.3322132426
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.858228905274231
@@ 2 2 -108.660868995694827
@@ 2 3 -108.599790931213192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5195 %
Double Excitation Contribution : 17.4805 %
||T1||/||T2|| : 2.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.894229 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.293830 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.149677 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.140522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.181680
Printed all double excitations greater than 0.083619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4240 %
Double Excitation Contribution : 4.5760 %
||T1||/||T2|| : 4.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.973846 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068904 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046324 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.047219 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045471 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.044507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1460 %
Double Excitation Contribution : 40.8540 %
||T1||/||T2|| : 1.2032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.722853 |
| 6 5 | 1 1 | 31 | | 0.238504 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.409431 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.395777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.153813
Printed all double excitations greater than 0.127834
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4058809156 11.0445815390
2 0.6605055524 17.9732703599
3 0.6754145233 18.3789640940
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.941105126475264
@@ 2 2 -108.686480489686616
@@ 2 3 -108.671571518833801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7380 %
Double Excitation Contribution (+/-): 0.2348 % / 2.0272 %
||T1||/||T2|| : 6.5733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.970222 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043641 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.032133 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.082035 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.044114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7180 %
Double Excitation Contribution (+/-): 0.2601 % / 1.0219 %
||T1||/||T2|| : 8.7751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.976642 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023590 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.026955 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.024216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5224 %
Double Excitation Contribution (+/-): 12.0340 % / 63.4437 %
||T1||/||T2|| : 0.5700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.206998 |
| 2 1 | 1 2 | 8 | | 0.430101 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.516479 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.329774 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.549568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.099040
Printed all double excitations greater than 0.173756
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4887571368 13.2997582359
2 0.6861170464 18.6701945631
3 0.7471951109 20.3322132426
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.858228905274231
@@ 3 2 -108.660868995694827
@@ 3 3 -108.599790931213192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5195 %
Double Excitation Contribution : 17.4805 %
||T1||/||T2|| : 2.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.894229 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.149677 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.293830 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.140522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.181680
Printed all double excitations greater than 0.083619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4240 %
Double Excitation Contribution : 4.5760 %
||T1||/||T2|| : 4.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.973846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068904 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046324 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.047219 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045471 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.044507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1460 %
Double Excitation Contribution : 40.8540 %
||T1||/||T2|| : 1.2032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.722853 |
| 7 5 | 1 1 | 31 | | 0.238504 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.409431 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.395777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.153813
Printed all double excitations greater than 0.127834
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4058809156 11.0445815390
2 0.6605055524 17.9732703599
3 0.6754145233 18.3789640940
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.941105126475264
@@ 3 2 -108.686480489686616
@@ 3 3 -108.671571518833801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7380 %
Double Excitation Contribution (+/-): 0.2348 % / 2.0272 %
||T1||/||T2|| : 6.5733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.970222 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.082035 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043641 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.032133 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.044114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7180 %
Double Excitation Contribution (+/-): 0.2601 % / 1.0219 %
||T1||/||T2|| : 8.7751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.976642 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023590 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.026955 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.024216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5224 %
Double Excitation Contribution (+/-): 12.0340 % / 63.4437 %
||T1||/||T2|| : 0.5700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.206998 |
| 3 1 | 1 2 | 8 | | 0.430101 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.516479 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.329774 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.549568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.099040
Printed all double excitations greater than 0.173756
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7585915219 20.6423253616
2 0.7656670130 20.8348592683
3 0.7773148411 21.1518127927
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.588394520185290
@@ 4 2 -108.581319029091276
@@ 4 3 -108.569671201036115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3864 %
Double Excitation Contribution : 39.6136 %
||T1||/||T2|| : 1.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.545976 |
| 3 2 | 1 1 | 7 | | 0.545976 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.335306 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.258318 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.189946 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.258192 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.190071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.155417
Printed all double excitations greater than 0.125879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7310 %
Double Excitation Contribution : 86.2690 %
||T1||/||T2|| : 0.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.255659 |
| 3 2 | 1 1 | 7 | | 0.255659 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.328199 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.812916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.074111
Printed all double excitations greater than 0.185762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3634 %
Double Excitation Contribution : 16.6366 %
||T1||/||T2|| : 2.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.643695 |
| 3 2 | 1 1 | 7 | | 0.643694 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.165962 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.165955 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.165961 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.165955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.182607
Printed all double excitations greater than 0.081576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6636616005 18.0591507962
2 0.7199287235 19.5902570977
3 0.7392567196 20.1161986275
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.683324441629679
@@ 4 2 -108.627057318660704
@@ 4 3 -108.607729322491920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3660 %
Double Excitation Contribution (+/-): 0.0943 % / 97.5397 %
||T1||/||T2|| : 0.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.106653 |
| 3 2 | 1 1 | 7 | | -0.106653 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488664 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.457021 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488664 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.457021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.030764
Printed all double excitations greater than 0.197620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1672 %
Double Excitation Contribution (+/-): 0.2609 % / 82.5720 %
||T1||/||T2|| : 0.4552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.289845 |
| 3 2 | 1 1 | 7 | | -0.289845 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.479887 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.386857 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479887 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.386857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.082867
Printed all double excitations greater than 0.182025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3507 %
Double Excitation Contribution (+/-): 0.7413 % / 97.9080 %
||T1||/||T2|| : 0.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.081034 |
| 3 2 | 1 1 | 7 | | -0.081034 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.335747 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.892009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.023244
Printed all double excitations greater than 0.198645
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3442032963 9.3662481423
2 0.5486516747 14.9295715164
3 0.6767713385 18.4158849135
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.002782745801568
@@ 5 2 -108.798334367461678
@@ 5 3 -108.670214703639985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3222 %
Double Excitation Contribution : 3.6778 %
||T1||/||T2|| : 5.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.685338 |
| 7 3 | 1 1 | 37 | | -0.685338 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.044115 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.044115 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.057047 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044440 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.057047 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.044440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4837 %
Double Excitation Contribution : 3.5163 %
||T1||/||T2|| : 5.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.212214 |
| 5 1 | 2 2 | 16 | | 0.198798 |
| 6 2 | 1 1 | 29 | | 0.641085 |
| 7 3 | 1 1 | 37 | | 0.641085 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043465 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.047019 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043465 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.047019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0248 %
Double Excitation Contribution : 5.9752 %
||T1||/||T2|| : 3.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.951012 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058590 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.067888 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084380 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193933
Printed all double excitations greater than 0.048889
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2364428706 6.4339377959
2 0.2845771263 7.7437375206
3 0.6420794168 17.4718697026
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.110543171504332
@@ 5 2 -109.062408915832464
@@ 5 3 -108.704906625362540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4214 %
Double Excitation Contribution (+/-): 0.1552 % / 0.4234 %
||T1||/||T2|| : 13.1085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.687907 |
| 7 3 | 1 1 | 37 | | 0.687907 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004014 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004014 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003335 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004088 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004368 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004368 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003335 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004088 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007027 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003168 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005381 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003423 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003563 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003124 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005197 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003951 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004958 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009779 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003423 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003563 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003124 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005197 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003951 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004958 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004599 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007027 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011015 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003481 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008547 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003093 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004288 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009779 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005381 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003168 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003927 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004011 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003927 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004011 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003752 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003525 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005136 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003345 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007221 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003081 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007221 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010823 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003686 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010823 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003686 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003098 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004938 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003625 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004474 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004901 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004648 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005197 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003130 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004093 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011292 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010336 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004231 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003476 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003877 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008560 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011292 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003130 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007833 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004093 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003280 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004994 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003752 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003525 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005136 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010823 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004901 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007221 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003081 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003686 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003345 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010823 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003686 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004938 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003625 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003098 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004474 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007221 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003130 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011292 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004093 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004648 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005197 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003130 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007833 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004093 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010336 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003476 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003877 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008560 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011292 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004231 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003280 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004994 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003423 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003423 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004599 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011015 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003481 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008547 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003093 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.003043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3696 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5330 %
||T1||/||T2|| : 12.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.691292 |
| 7 3 | 1 1 | 37 | | 0.691292 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004167 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004167 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003326 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004128 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004425 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004425 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003326 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004128 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007999 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014873 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004592 |
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003827 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003696 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011747 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004024 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005215 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005127 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003196 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003922 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003396 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005095 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004075 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004852 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009478 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003460 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003504 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003396 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005095 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004075 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004852 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003922 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003460 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003504 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004676 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.007999 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004156 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014873 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004592 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003827 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011747 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004024 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005215 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009478 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005127 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003696 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003196 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003514 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003754 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003514 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003754 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003871 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003567 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005087 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003393 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007037 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011081 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003758 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004366 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003347 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004790 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003783 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004576 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003264 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004886 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004589 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005086 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003801 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004049 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005090 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011131 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003831 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010794 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004301 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004082 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003187 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004058 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008866 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003355 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004070 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004931 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003871 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003567 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005087 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004366 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003264 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004886 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007037 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003393 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011081 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003758 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004790 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003783 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003347 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004576 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003355 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004070 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004589 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004082 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005086 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005090 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003801 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003831 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004049 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010794 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003187 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004058 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008866 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011131 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004301 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004931 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004843 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006226 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003220 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004011 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005393 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004927 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004450 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006894 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003321 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004843 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006226 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003220 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004011 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004676 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005393 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004156 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003321 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004927 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004450 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.003176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1794 %
Double Excitation Contribution (+/-): 0.3055 % / 1.5151 %
||T1||/||T2|| : 7.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.957363 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041992 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041992 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.032800 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.027325 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.032800 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.027325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026986
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170234695 8.6266474332
2 0.7181978179 19.5431567616
3 0.8488916540 23.0995169506
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.029962572577574
@@ 6 2 -108.628788224216265
@@ 6 3 -108.498094388080702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1284 %
Double Excitation Contribution : 5.8716 %
||T1||/||T2|| : 4.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.956466 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.142529 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.088425 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3704 %
Double Excitation Contribution : 5.6296 %
||T1||/||T2|| : 4.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.954318 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.074178 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | 0.049675 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.049241 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.067573 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.051811 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.057662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194289
Printed all double excitations greater than 0.047453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7010 %
Double Excitation Contribution : 47.2990 %
||T1||/||T2|| : 1.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.328032 |
| 6 1 | 1 1 | 1 | | -0.565876 |
| 6 1 | 2 2 | 10 | | -0.256546 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.497951 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.161970 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.364207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.145191
Printed all double excitations greater than 0.137549
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690385417 7.3209111260
2 0.6948987672 18.9091573407
3 0.8197802836 22.3073562644
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.077947500394458
@@ 6 2 -108.652087274935951
@@ 6 3 -108.527205758528453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7104 %
Double Excitation Contribution (+/-): 0.2401 % / 1.0494 %
||T1||/||T2|| : 8.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.977068 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031731 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051261 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5532 %
Double Excitation Contribution (+/-): 0.2214 % / 1.2254 %
||T1||/||T2|| : 8.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.950886 |
| 5 2 | 3 1 | 19 | | -0.232124 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.038345 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.025493 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.034064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2100 %
Double Excitation Contribution (+/-): 7.7061 % / 50.0839 %
||T1||/||T2|| : 0.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.412319 |
| 6 1 | 1 1 | 1 | | -0.473998 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.399715 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.261008 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.518895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.129938
Printed all double excitations greater than 0.152039
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170234695 8.6266474332
2 0.7181978179 19.5431567616
3 0.8488916540 23.0995169506
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.029962572577560
@@ 7 2 -108.628788224216265
@@ 7 3 -108.498094388080702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1284 %
Double Excitation Contribution : 5.8716 %
||T1||/||T2|| : 4.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.956466 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.088425 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.142529 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3704 %
Double Excitation Contribution : 5.6296 %
||T1||/||T2|| : 4.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.954318 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | 0.049675 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.049241 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.074178 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.051811 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.067573 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.057662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194289
Printed all double excitations greater than 0.047453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7010 %
Double Excitation Contribution : 47.2990 %
||T1||/||T2|| : 1.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.328032 |
| 7 1 | 1 1 | 1 | | -0.565876 |
| 7 1 | 2 2 | 10 | | -0.256546 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.161970 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.497951 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.364207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.145191
Printed all double excitations greater than 0.137549
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690385417 7.3209111253
2 0.6948987672 18.9091573407
3 0.8197802835 22.3073562627
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.077947500422951
@@ 7 2 -108.652087274936520
@@ 7 3 -108.527205758592189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7104 %
Double Excitation Contribution (+/-): 0.2401 % / 1.0494 %
||T1||/||T2|| : 8.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.977068 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027779 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051261 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5532 %
Double Excitation Contribution (+/-): 0.2214 % / 1.2254 %
||T1||/||T2|| : 8.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.950886 |
| 5 3 | 3 1 | 22 | | -0.232124 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.038345 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.025493 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.034064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2100 %
Double Excitation Contribution (+/-): 7.7061 % / 50.0839 %
||T1||/||T2|| : 0.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.412319 |
| 7 1 | 1 1 | 1 | | -0.473998 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.261008 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.399715 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.518895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.129938
Printed all double excitations greater than 0.152039
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3263901520 8.8815278273
2 0.3442033094 9.3662484974
3 0.9297589066 25.3000268311
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.020595890155263
@@ 8 2 -109.002782732754127
@@ 8 3 -108.417227135477305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution : 2.5495 %
||T1||/||T2|| : 6.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.687640 |
| 7 2 | 1 1 | 7 | | 0.687640 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007712 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007712 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007972 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007972 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012316 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008229 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022218 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016765 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006442 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009569 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008516 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.015713 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023680 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008421 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009569 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008516 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013943 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014034 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011690 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007621 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011690 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007621 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014034 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007257 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012316 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008229 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.015713 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023680 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008421 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009569 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022218 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016765 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006442 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009569 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013943 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006675 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007257 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006675 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007567 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007427 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009912 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021789 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014278 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007308 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.021789 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007308 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009034 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007651 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009285 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014278 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007690 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007690 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008314 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008314 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022871 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010227 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010227 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008253 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022871 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008253 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010486 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007567 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007427 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009912 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014278 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014278 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.021789 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007308 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021789 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007308 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009034 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007651 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009285 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010227 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007690 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008314 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008253 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007690 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008314 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010227 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022871 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022871 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008253 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010486 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012316 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.020345 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009569 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.015392 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.013430 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009569 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006419 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017736 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008229 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007284 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013943 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010110 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009647 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010300 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012316 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.013430 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009569 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008229 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.020345 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009569 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007284 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013943 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010110 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009647 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010300 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017736 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.015392 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.006387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3222 %
Double Excitation Contribution : 3.6778 %
||T1||/||T2|| : 5.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685337 |
| 7 2 | 1 1 | 7 | | 0.685337 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057046 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.044441 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057046 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.044441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3035 %
Double Excitation Contribution : 11.6965 %
||T1||/||T2|| : 2.7477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.655071 |
| 7 2 | 2 1 | 8 | | 0.655113 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.070938 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.095303 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.095307 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.070933 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.068792 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.068795 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.086806 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.099712 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.099708 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.086801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.187940
Printed all double excitations greater than 0.068400
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2845772522 7.7437409468
2 0.3190937664 8.6829830754
3 0.8368593060 22.7721001046
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.062408789922998
@@ 8 2 -109.027892275756827
@@ 8 3 -108.510126736138787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3696 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5330 %
||T1||/||T2|| : 12.5551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.691291 |
| 7 2 | 1 1 | 7 | | 0.691291 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004167 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004167 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003326 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004128 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003326 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004128 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003396 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006650 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007469 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004424 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010828 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009440 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003559 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004424 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003696 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006596 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003500 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006596 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003500 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003696 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003754 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003396 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004676 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010828 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004155 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009440 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003559 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006650 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007469 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003515 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003754 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003515 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003871 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003567 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005087 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011082 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003267 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004885 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003758 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003393 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004366 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003347 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004788 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003783 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004578 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007036 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004589 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003832 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004082 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.010793 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004300 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003187 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004057 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005086 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003355 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011132 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005091 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004070 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004450 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008865 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003801 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004049 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004931 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003871 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003567 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005087 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003393 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007036 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004366 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011082 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003758 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004788 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003783 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003347 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004578 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003267 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004885 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004589 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005086 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005091 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003355 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003832 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004082 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003801 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.010793 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003187 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004057 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008865 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004070 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004450 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011132 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004049 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004300 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004931 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004843 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006227 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004041 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006939 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004731 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005900 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004926 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008469 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003221 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004012 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003694 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006894 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005096 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004075 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004853 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005129 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003196 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004843 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006227 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004676 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004155 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005900 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004926 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003221 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004012 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004041 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006939 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003694 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006894 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005096 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004075 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004853 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005129 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003196 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008469 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.003176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9814 %
Double Excitation Contribution (+/-): 0.1197 % / 0.8989 %
||T1||/||T2|| : 9.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692750 |
| 7 2 | 1 1 | 7 | | -0.692750 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.028708 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022411 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.028708 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6163 %
Double Excitation Contribution (+/-): 0.6024 % / 95.7813 %
||T1||/||T2|| : 0.1937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.112019 |
| 8 1 | 1 2 | 4 | | -0.143374 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.672908 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.672906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.038033
Printed all double excitations greater than 0.196350
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3469860421148780
Iter. 1: Coupled cluster CC3 energy : -109.3715513636894343
Iter. 2: Coupled cluster CC3 energy : -109.3687595328404001
Iter. 3: Coupled cluster CC3 energy : -109.3695358733285019
Iter. 4: Coupled cluster CC3 energy : -109.3696096868766148
Iter. 5: Coupled cluster CC3 energy : -109.3696221685115830
Iter. 6: Coupled cluster CC3 energy : -109.3696313797079398
Iter. 7: Coupled cluster CC3 energy : -109.3696346079596822
Iter. 8: Coupled cluster CC3 energy : -109.3696350372413946
Iter. 9: Coupled cluster CC3 energy : -109.3696351611236111
Iter. 10: Coupled cluster CC3 energy : -109.3696351895690384
Iter. 11: Coupled cluster CC3 energy : -109.3696352104735467
Iter. 12: Coupled cluster CC3 energy : -109.3696352112290811
CC3 energy converged to within 0.10D-07 is -109.369635211229
Final 2-norm of the CC vector function: 4.94527473D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3469860421
Total CC3 energy: -109.3696352112
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.758591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5740314712 15.6201909111
2 0.6483670119 17.6429638695
3 0.6561158865 17.8538214739
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.795603740041685
@@ 1 2 -108.721268199342816
@@ 1 3 -108.713519324725141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2361 %
Double Excitation Contribution : 97.7639 %
||T1||/||T2|| : 0.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.076386 |
| 2 2 | 1 1 | 27 | | -0.079150 |
| 3 3 | 1 1 | 34 | | -0.079150 |
| 5 5 | 1 1 | 41 | | -0.039772 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358296 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358296 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.029907
Printed all double excitations greater than 0.197751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8291 %
Double Excitation Contribution : 99.1709 %
||T1||/||T2|| : 0.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.075341 |
| 2 2 | 1 1 | 27 | | -0.026703 |
| 3 3 | 1 1 | 34 | | 0.026703 |
| 5 5 | 4 1 | 44 | | 0.024320 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629818 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8950
Printed all single excitations greater than 0.018211
Printed all double excitations greater than 0.199169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9714 %
Double Excitation Contribution : 22.0286 %
||T1||/||T2|| : 1.8814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.875439 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.105245 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.105245 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.229409 |
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.095189 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.229409 |
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.095189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.176603
Printed all double excitations greater than 0.093869
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576835 15.696481
2 0.652493 17.755251
3 0.657105 17.880739
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576810 15.695812
2 0.652454 17.754178
3 0.657101 17.880638
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.712533836841274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2848 %
Double Excitation Contribution : 97.7152 %
||T1||/||T2|| : 0.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.077090 |
| 2 2 | 1 1 | 27 | | -0.079995 |
| 3 3 | 1 1 | 34 | | -0.079995 |
| 5 5 | 1 1 | 41 | | -0.040459 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358292 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358292 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.030231
Printed all double excitations greater than 0.197702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8634 %
Double Excitation Contribution : 99.1366 %
||T1||/||T2|| : 0.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.076252 |
| 2 2 | 1 1 | 27 | | -0.028254 |
| 3 3 | 1 1 | 34 | | 0.028254 |
| 5 5 | 4 1 | 44 | | 0.024874 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629090 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8942
Printed all single excitations greater than 0.018584
Printed all double excitations greater than 0.199135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8464 %
Double Excitation Contribution : 19.1536 %
||T1||/||T2|| : 2.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.891408 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106219 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106219 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.202770 |
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.088159 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.202770 |
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.088159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.179829
Printed all double excitations greater than 0.087530
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576926 15.698954
2 0.652632 17.759011
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576922 15.698834
2 0.652625 17.758834
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.717010044608600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2848 %
Double Excitation Contribution : 97.7152 %
||T1||/||T2|| : 0.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.077090 |
| 2 2 | 1 1 | 27 | | -0.079995 |
| 3 3 | 1 1 | 34 | | -0.079995 |
| 5 5 | 1 1 | 41 | | -0.040459 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358292 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358292 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.030231
Printed all double excitations greater than 0.197702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8639 %
Double Excitation Contribution : 99.1361 %
||T1||/||T2|| : 0.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.076280 |
| 2 2 | 1 1 | 27 | | -0.028256 |
| 3 3 | 1 1 | 34 | | 0.028256 |
| 5 5 | 4 1 | 44 | | 0.024882 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629064 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8941
Printed all single excitations greater than 0.018589
Printed all double excitations greater than 0.199134
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578880 15.752127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578834 15.750863
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.790801625730239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3255 %
Double Excitation Contribution : 97.6745 %
||T1||/||T2|| : 0.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.077742 |
| 2 2 | 1 1 | 27 | | -0.080664 |
| 3 3 | 1 1 | 34 | | -0.080664 |
| 5 5 | 1 1 | 41 | | -0.041006 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358304 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358304 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.757896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.030499
Printed all double excitations greater than 0.197661
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.762162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6186850215 16.8352758248
2 0.7272818980 19.7903471550
3 0.7458885082 20.2966587748
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.750950189734567
@@ 1 2 -108.642353313243746
@@ 1 3 -108.623746703013538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9719 %
Double Excitation Contribution (+/-): 0.4335 % / 1.5946 %
||T1||/||T2|| : 6.9504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.959609 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028534 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028534 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052918 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8438 %
Double Excitation Contribution (+/-): 11.5084 % / 1.6478 %
||T1||/||T2|| : 2.5692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.301432 |
| 2 2 | 1 1 | 27 | | -0.560423 |
| 3 3 | 1 1 | 34 | | -0.560423 |
| 5 5 | 1 1 | 41 | | 0.329862 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.321730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.186380
Printed all double excitations greater than 0.072543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5406 %
Double Excitation Contribution (+/-): 7.2369 % / 2.2226 %
||T1||/||T2|| : 3.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.726710 |
| 5 5 | 1 1 | 41 | | 0.586665 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.254607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190306
Printed all double excitations greater than 0.061512
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618718 16.836161
2 0.727501 19.796305
3 0.746049 20.301039
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618718 16.836165
2 0.727500 19.796285
3 0.746049 20.301026
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.623586213066901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9745 %
Double Excitation Contribution (+/-): 0.4329 % / 1.5926 %
||T1||/||T2|| : 6.9549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.959645 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028512 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028512 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052876 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2093 %
Double Excitation Contribution (+/-): 11.1581 % / 1.6327 %
||T1||/||T2|| : 2.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.304476 |
| 2 2 | 1 1 | 27 | | -0.560411 |
| 3 3 | 1 1 | 34 | | -0.560411 |
| 5 5 | 1 1 | 41 | | 0.332325 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.316609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.186772
Printed all double excitations greater than 0.071528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5843 %
Double Excitation Contribution (+/-): 7.1962 % / 2.2195 %
||T1||/||T2|| : 3.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.726628 |
| 5 5 | 1 1 | 41 | | 0.585541 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.253857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190352
Printed all double excitations greater than 0.061370
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618762 16.837360
2 0.727744 19.802908
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618762 16.837364
2 0.727743 19.802885
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.641892555215776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9780 %
Double Excitation Contribution (+/-): 0.4321 % / 1.5899 %
||T1||/||T2|| : 6.9610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.959686 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028487 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028487 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052818 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6071 %
Double Excitation Contribution (+/-): 10.7758 % / 1.6171 %
||T1||/||T2|| : 2.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.307772 |
| 2 2 | 1 1 | 27 | | -0.560333 |
| 3 3 | 1 1 | 34 | | -0.560333 |
| 5 5 | 1 1 | 41 | | 0.335170 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.310923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.187197
Printed all double excitations greater than 0.070407
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619014 16.844236
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619014 16.844240
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.750620779593390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9996 %
Double Excitation Contribution (+/-): 0.4280 % / 1.5724 %
||T1||/||T2|| : 6.9993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.959896 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052448 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.747195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4720228643 12.8443955166
2 0.6511683141 17.7191911802
3 0.6724815832 18.2991547333
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.897612346921605
@@ 2 2 -108.718466897134320
@@ 2 3 -108.697153628077132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5980 %
Double Excitation Contribution : 31.4020 %
||T1||/||T2|| : 1.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.813908 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.409407 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200460 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.224050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.165648
Printed all double excitations greater than 0.112075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7870 %
Double Excitation Contribution : 77.2130 %
||T1||/||T2|| : 0.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.117654 |
| 2 1 | 1 2 | 8 | | -0.116158 |
| 6 5 | 1 1 | 31 | | 0.439605 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.444476 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.247327 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.660458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.095471
Printed all double excitations greater than 0.175742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5212 %
Double Excitation Contribution : 8.4788 %
||T1||/||T2|| : 3.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.954040 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.079218 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.152584 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.063695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058237
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.672482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472695 12.862696
2 0.653708 17.788300
3 0.673123 18.316619
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472690 12.862536
2 0.653690 17.787822
3 0.673119 18.316488
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.696516641328188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1315 %
Double Excitation Contribution : 30.8685 %
||T1||/||T2|| : 1.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.817138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.405553 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.198724 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.221296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.166291
Printed all double excitations greater than 0.111119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7170 %
Double Excitation Contribution : 77.2830 %
||T1||/||T2|| : 0.5422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.130765 |
| 2 1 | 1 2 | 8 | | -0.119904 |
| 6 5 | 1 1 | 31 | | 0.434204 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.449649 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.243360 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.658578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.095325
Printed all double excitations greater than 0.175822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7403 %
Double Excitation Contribution : 8.2597 %
||T1||/||T2|| : 3.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.955165 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.079026 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.147665 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.067574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191562
Printed all double excitations greater than 0.057479
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472857 12.867083
2 0.654324 17.805056
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.654324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472851 12.866927
2 0.654307 17.804594
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.715328395549648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2584 %
Double Excitation Contribution : 30.7416 %
||T1||/||T2|| : 1.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.817903 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.404647 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.198287 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.220626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.166443
Printed all double excitations greater than 0.110890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7194 %
Double Excitation Contribution : 77.2806 %
||T1||/||T2|| : 0.5422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.134492 |
| 2 1 | 1 2 | 8 | | -0.120854 |
| 6 5 | 1 1 | 31 | | 0.432864 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.450841 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.242331 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.658036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.095330
Printed all double excitations greater than 0.175819
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474308 12.906582
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474297 12.906290
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.895337748907181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3745 %
Double Excitation Contribution : 29.6255 %
||T1||/||T2|| : 1.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.824615 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.396422 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.194657 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.214740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.167779
Printed all double excitations greater than 0.108859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.675415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4023629805 10.9488536537
2 0.5725218431 15.5791118416
3 0.6274037857 17.0725254685
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.967272230747810
@@ 2 2 -108.797113368115347
@@ 2 3 -108.742231425491866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3853 %
Double Excitation Contribution (+/-): 0.2959 % / 3.3189 %
||T1||/||T2|| : 5.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.963384 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049688 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038257 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.116320 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.071264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6019 %
Double Excitation Contribution (+/-): 20.1221 % / 75.2760 %
||T1||/||T2|| : 0.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.053135 |
| 2 1 | 1 2 | 8 | | 0.178118 |
| 2 1 | 2 2 | 9 | | -0.046629 |
| 6 5 | 1 1 | 31 | | 0.067195 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574945 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.430033 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.582014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.042904
Printed all double excitations greater than 0.195344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0283 %
Double Excitation Contribution (+/-): 34.7090 % / 55.2626 %
||T1||/||T2|| : 0.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.130389 |
| 6 5 | 1 1 | 31 | | 0.278877 |
| 6 5 | 2 1 | 32 | | -0.064923 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.567193 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.506852 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.498524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.063335
Printed all double excitations greater than 0.189707
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402506 10.952737
2 0.574205 15.624901
3 0.629346 17.125383
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402508 10.952793
2 0.574140 15.623157
3 0.629270 17.123308
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.740365191923843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4190 %
Double Excitation Contribution (+/-): 0.2947 % / 3.2863 %
||T1||/||T2|| : 5.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.963565 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049521 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038148 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.115563 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.070676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6836 %
Double Excitation Contribution (+/-): 19.9564 % / 75.3601 %
||T1||/||T2|| : 0.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.054556 |
| 2 1 | 1 2 | 8 | | 0.179952 |
| 2 1 | 2 2 | 9 | | -0.046703 |
| 6 5 | 1 1 | 31 | | 0.067036 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574576 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.428187 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.043283
Printed all double excitations greater than 0.195260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1113 %
Double Excitation Contribution (+/-): 34.7275 % / 55.1612 %
||T1||/||T2|| : 0.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.139561 |
| 6 5 | 1 1 | 31 | | 0.275800 |
| 6 5 | 2 1 | 32 | | -0.064710 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.567249 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.507953 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.496371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.063597
Printed all double excitations greater than 0.189619
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402662 10.956996
2 0.576004 15.673870
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402665 10.957083
2 0.575945 15.672264
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.793690086069688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4556 %
Double Excitation Contribution (+/-): 0.2936 % / 3.2509 %
||T1||/||T2|| : 5.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.963760 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049352 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038041 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.114726 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.070016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196424
Printed all double excitations greater than 0.037653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7743 %
Double Excitation Contribution (+/-): 19.7739 % / 75.4518 %
||T1||/||T2|| : 0.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.056209 |
| 2 1 | 1 2 | 8 | | 0.181957 |
| 2 1 | 2 2 | 9 | | -0.046812 |
| 6 5 | 1 1 | 31 | | 0.066792 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574263 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.426148 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.584742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.043700
Printed all double excitations greater than 0.195167
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403142 10.970051
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403143 10.970069
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.966492572285645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5588 %
Double Excitation Contribution (+/-): 0.2902 % / 3.1510 %
||T1||/||T2|| : 5.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964311 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.048829 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.037724 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.112361 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.068150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037101
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.747195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4720228643 12.8443955166
2 0.6511683141 17.7191911802
3 0.6724815832 18.2991547333
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.897612346921605
@@ 3 2 -108.718466897134320
@@ 3 3 -108.697153628077132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5980 %
Double Excitation Contribution : 31.4020 %
||T1||/||T2|| : 1.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.813908 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200460 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.409407 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.224050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.165648
Printed all double excitations greater than 0.112075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7870 %
Double Excitation Contribution : 77.2130 %
||T1||/||T2|| : 0.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.117654 |
| 3 1 | 1 2 | 8 | | -0.116158 |
| 7 5 | 1 1 | 31 | | 0.439605 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.444476 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.660458 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.247327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.095471
Printed all double excitations greater than 0.175742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5212 %
Double Excitation Contribution : 8.4788 %
||T1||/||T2|| : 3.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.954040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.079218 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.063695 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.152584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058237
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.672482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472695 12.862696
2 0.653708 17.788300
3 0.673123 18.316619
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472690 12.862536
2 0.653690 17.787822
3 0.673119 18.316488
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.696516641328188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1315 %
Double Excitation Contribution : 30.8685 %
||T1||/||T2|| : 1.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.817138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.198724 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.405553 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.221296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.166291
Printed all double excitations greater than 0.111119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7170 %
Double Excitation Contribution : 77.2830 %
||T1||/||T2|| : 0.5422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.130765 |
| 3 1 | 1 2 | 8 | | -0.119904 |
| 7 5 | 1 1 | 31 | | 0.434204 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.449649 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.658578 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.243360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.095325
Printed all double excitations greater than 0.175822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7403 %
Double Excitation Contribution : 8.2597 %
||T1||/||T2|| : 3.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.955165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.079026 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.067574 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.147665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191562
Printed all double excitations greater than 0.057479
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472857 12.867083
2 0.654324 17.805056
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.654324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472851 12.866927
2 0.654307 17.804594
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.715328395549648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2584 %
Double Excitation Contribution : 30.7416 %
||T1||/||T2|| : 1.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.817903 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.198287 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.404647 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.220626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.166443
Printed all double excitations greater than 0.110890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7194 %
Double Excitation Contribution : 77.2806 %
||T1||/||T2|| : 0.5422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.134492 |
| 3 1 | 1 2 | 8 | | -0.120854 |
| 7 5 | 1 1 | 31 | | 0.432864 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.450841 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.658036 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.242331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.095330
Printed all double excitations greater than 0.175819
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474308 12.906582
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474297 12.906290
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.895337748907181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3745 %
Double Excitation Contribution : 29.6255 %
||T1||/||T2|| : 1.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.824615 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.194657 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.396422 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.214740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.167779
Printed all double excitations greater than 0.108859
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.675415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4023629805 10.9488536537
2 0.5725218431 15.5791118416
3 0.6274037857 17.0725254685
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.967272230747810
@@ 3 2 -108.797113368115333
@@ 3 3 -108.742231425491852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3853 %
Double Excitation Contribution (+/-): 0.2959 % / 3.3189 %
||T1||/||T2|| : 5.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.963384 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.116320 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049688 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038257 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.071264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6019 %
Double Excitation Contribution (+/-): 20.1221 % / 75.2760 %
||T1||/||T2|| : 0.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.053135 |
| 3 1 | 1 2 | 8 | | 0.178118 |
| 3 1 | 2 2 | 9 | | -0.046629 |
| 7 5 | 1 1 | 31 | | 0.067195 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574945 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.430033 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.582014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.042904
Printed all double excitations greater than 0.195344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0283 %
Double Excitation Contribution (+/-): 34.7090 % / 55.2626 %
||T1||/||T2|| : 0.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.130389 |
| 7 5 | 1 1 | 31 | | 0.278877 |
| 7 5 | 2 1 | 32 | | -0.064923 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.506852 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.567193 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.498524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.063335
Printed all double excitations greater than 0.189707
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402506 10.952737
2 0.574205 15.624901
3 0.629346 17.125383
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402508 10.952793
2 0.574140 15.623157
3 0.629270 17.123308
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.740365191923843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4190 %
Double Excitation Contribution (+/-): 0.2947 % / 3.2863 %
||T1||/||T2|| : 5.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.963565 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.115563 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049521 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038148 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.070676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6836 %
Double Excitation Contribution (+/-): 19.9564 % / 75.3601 %
||T1||/||T2|| : 0.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.054556 |
| 3 1 | 1 2 | 8 | | 0.179952 |
| 3 1 | 2 2 | 9 | | -0.046703 |
| 7 5 | 1 1 | 31 | | 0.067036 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574576 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.428187 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.043283
Printed all double excitations greater than 0.195260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1113 %
Double Excitation Contribution (+/-): 34.7275 % / 55.1612 %
||T1||/||T2|| : 0.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.139561 |
| 7 5 | 1 1 | 31 | | 0.275800 |
| 7 5 | 2 1 | 32 | | -0.064710 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.507953 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.567249 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.496371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.063597
Printed all double excitations greater than 0.189619
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402662 10.956996
2 0.576004 15.673870
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402665 10.957083
2 0.575945 15.672264
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.793690086069688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4556 %
Double Excitation Contribution (+/-): 0.2936 % / 3.2509 %
||T1||/||T2|| : 5.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.963760 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.114726 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049352 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038041 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.070016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196424
Printed all double excitations greater than 0.037653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7743 %
Double Excitation Contribution (+/-): 19.7739 % / 75.4518 %
||T1||/||T2|| : 0.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.056209 |
| 3 1 | 1 2 | 8 | | 0.181957 |
| 3 1 | 2 2 | 9 | | -0.046812 |
| 7 5 | 1 1 | 31 | | 0.066792 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574263 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.426148 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.584742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.043700
Printed all double excitations greater than 0.195167
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403142 10.970051
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403143 10.970069
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.966492572285645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5588 %
Double Excitation Contribution (+/-): 0.2902 % / 3.1510 %
||T1||/||T2|| : 5.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964311 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.112361 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.048829 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.037724 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.068150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037101
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.777315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6460931725 17.5810895535
2 0.6475761208 17.6214426276
3 0.7158769727 19.4800033509
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.723542038686602
@@ 4 2 -108.722059090456028
@@ 4 3 -108.653758238540789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution : 99.9795 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.010134 |
| 3 2 | 5 1 | 11 | | 0.010134 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482852 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482847 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482846 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002866
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4361 %
Double Excitation Contribution : 99.5639 %
||T1||/||T2|| : 0.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.019230 |
| 3 2 | 1 1 | 7 | | -0.019230 |
| 4 1 | 1 2 | 4 | | -0.054728 |
| 8 5 | 1 1 | 21 | | 0.017620 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.265235 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.917044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.013207
Printed all double excitations greater than 0.199563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5423 %
Double Excitation Contribution : 92.4577 %
||T1||/||T2|| : 0.2856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.191363 |
| 3 2 | 1 1 | 7 | | 0.191363 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.587699 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.284253 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.587700 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.284253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.054926
Printed all double excitations greater than 0.192310
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647650 17.623455
2 0.650129 17.690915
3 0.717520 19.524707
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.717520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647609 17.622340
2 0.650063 17.689103
3 0.717478 19.523575
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.652157014540677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.010145 |
| 3 2 | 5 1 | 11 | | 0.010145 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482802 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482801 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482801 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.002870
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4469 %
Double Excitation Contribution : 99.5531 %
||T1||/||T2|| : 0.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.019891 |
| 3 2 | 1 1 | 7 | | -0.019891 |
| 4 1 | 1 2 | 4 | | -0.055139 |
| 8 5 | 1 1 | 21 | | 0.017877 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.268305 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.916539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.013370
Printed all double excitations greater than 0.199553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3032 %
Double Excitation Contribution : 89.6968 %
||T1||/||T2|| : 0.3389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.223789 |
| 3 2 | 1 1 | 7 | | 0.223789 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.599062 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.233645 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.599062 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.233645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.064197
Printed all double excitations greater than 0.189417
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649255 17.667130
2 0.652723 17.761507
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649191 17.665393
2 0.652621 17.758710
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649194 17.665461
2 0.652625 17.758817
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.717010661283439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.010155 |
| 3 2 | 5 1 | 11 | | 0.010155 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482751 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482751 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482750 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.002872
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4589 %
Double Excitation Contribution : 99.5411 %
||T1||/||T2|| : 0.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.020666 |
| 3 2 | 1 1 | 7 | | -0.020666 |
| 4 1 | 1 2 | 4 | | -0.055548 |
| 8 5 | 1 1 | 21 | | 0.018128 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.271271 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.916047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.013548
Printed all double excitations greater than 0.199541
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649276 17.667697
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.720359278112582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.010155 |
| 3 2 | 5 1 | 11 | | 0.010155 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482751 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482751 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482750 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.002872
Printed all double excitations greater than 0.199979
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.739257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5781837645 15.7331805588
2 0.6174058142 16.8004668224
3 0.6373740346 17.3438297422
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.791451446766331
@@ 4 2 -108.752229397075880
@@ 4 3 -108.732261176583293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8413 %
Double Excitation Contribution (+/-): 0.0828 % / 99.0760 %
||T1||/||T2|| : 0.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.062230 |
| 3 2 | 1 1 | 7 | | -0.062230 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489336 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465338 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489336 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.018344
Printed all double excitations greater than 0.199157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7085 %
Double Excitation Contribution (+/-): 0.4909 % / 98.8006 %
||T1||/||T2|| : 0.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.058520 |
| 3 2 | 1 1 | 7 | | 0.058520 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.762763 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.266276 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.291047 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.266276 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.291047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016834
Printed all double excitations greater than 0.199290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2999 %
Double Excitation Contribution (+/-): 0.3944 % / 96.3057 %
||T1||/||T2|| : 0.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.124554 |
| 3 2 | 1 1 | 7 | | -0.124554 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.230492 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.419618 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.440923 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.371518 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.440923 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.371518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.036332
Printed all double excitations greater than 0.196672
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.637374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580836 15.805344
2 0.621624 16.915258
3 0.640212 17.421059
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580764 15.803403
2 0.621512 16.912201
3 0.640137 17.419025
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.729497793813820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8617 %
Double Excitation Contribution (+/-): 0.0827 % / 99.0556 %
||T1||/||T2|| : 0.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.063031 |
| 3 2 | 1 1 | 7 | | -0.063031 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489222 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465187 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489222 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.018565
Printed all double excitations greater than 0.199136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7889 %
Double Excitation Contribution (+/-): 0.4851 % / 98.7261 %
||T1||/||T2|| : 0.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.061728 |
| 3 2 | 1 1 | 7 | | 0.061728 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.752358 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.274431 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.295972 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.274431 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.295972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.017764
Printed all double excitations greater than 0.199210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4152 %
Double Excitation Contribution (+/-): 0.3971 % / 96.1877 %
||T1||/||T2|| : 0.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.126804 |
| 3 2 | 1 1 | 7 | | -0.126804 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.231299 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.428250 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.438731 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.368067 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.438731 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.368067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.036961
Printed all double excitations greater than 0.196555
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581232 15.816139
2 0.622250 16.932272
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581214 15.815639
2 0.622221 16.931498
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.747414075445519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8629 %
Double Excitation Contribution (+/-): 0.0828 % / 99.0544 %
||T1||/||T2|| : 0.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.063077 |
| 3 2 | 1 1 | 7 | | -0.063077 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489215 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465171 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489215 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.018578
Printed all double excitations greater than 0.199135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8051 %
Double Excitation Contribution (+/-): 0.4838 % / 98.7111 %
||T1||/||T2|| : 0.0901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.062355 |
| 3 2 | 1 1 | 7 | | 0.062355 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.750390 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.275908 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.296940 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.275908 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.296940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.017945
Printed all double excitations greater than 0.199193
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582228 15.843238
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582204 15.842567
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.787431559669983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8725 %
Double Excitation Contribution (+/-): 0.0828 % / 99.0447 %
||T1||/||T2|| : 0.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.063454 |
| 3 2 | 1 1 | 7 | | -0.063454 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489182 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465090 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489182 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.018682
Printed all double excitations greater than 0.199126
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.676771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3355110247 9.1297194003
2 0.5120615340 13.9339031419
3 0.6704166882 18.2429660842
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.034124186511420
@@ 5 2 -108.857573677187844
@@ 5 3 -108.699218522998052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8985 %
Double Excitation Contribution : 4.1015 %
||T1||/||T2|| : 4.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.684874 |
| 7 3 | 1 1 | 37 | | -0.684874 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.069957 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049434 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.069957 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1564 %
Double Excitation Contribution : 3.8436 %
||T1||/||T2|| : 5.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.653686 |
| 7 3 | 1 1 | 37 | | 0.653686 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053284 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051899 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053284 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1842 %
Double Excitation Contribution : 7.8158 %
||T1||/||T2|| : 3.4343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.941956 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067920 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.076679 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099066 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099066 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057197 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335568 9.131268
2 0.512206 13.937846
3 0.670433 18.243415
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.699202013002179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8993 %
Double Excitation Contribution : 4.1007 %
||T1||/||T2|| : 4.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.684874 |
| 7 3 | 1 1 | 37 | | -0.684874 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.069934 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049420 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.069934 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1567 %
Double Excitation Contribution : 3.8433 %
||T1||/||T2|| : 5.0019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.653658 |
| 7 3 | 1 1 | 37 | | 0.653658 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053267 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051894 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053267 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1884 %
Double Excitation Contribution : 7.8116 %
||T1||/||T2|| : 3.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.941983 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067895 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.076655 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099032 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099032 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057189 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055899
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336886 9.167147
2 0.515500 14.027459
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336862 9.166479
2 0.515441 14.025859
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.854194362827613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9291 %
Double Excitation Contribution : 4.0709 %
||T1||/||T2|| : 4.8543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.684927 |
| 7 3 | 1 1 | 37 | | -0.684927 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040653 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040653 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.068974 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049165 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.068974 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1643 %
Double Excitation Contribution : 3.8357 %
||T1||/||T2|| : 5.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.652796 |
| 7 3 | 1 1 | 37 | | 0.652796 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052582 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051721 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052582 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039170
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338154 9.201642
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338146 9.201415
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.031489415880813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9575 %
Double Excitation Contribution : 4.0425 %
||T1||/||T2|| : 4.8721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.684981 |
| 7 3 | 1 1 | 37 | | -0.684981 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040897 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040897 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.068068 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048923 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.068068 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.048923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040212
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.642079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2363544566 6.4315319276
2 0.2812731447 7.6538316086
3 0.6350100314 17.2795019424
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.133280754653043
@@ 5 2 -109.088362066519252
@@ 5 3 -108.734625179799309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.1613 % / 0.4822 %
||T1||/||T2|| : 12.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.689035 |
| 7 3 | 1 1 | 37 | | 0.689035 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004044 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004044 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004169 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004513 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004513 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004169 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008966 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003745 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005634 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003574 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004403 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003408 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005647 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004224 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005287 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011669 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003574 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004403 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003408 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005647 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004224 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005287 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008966 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010584 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009119 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004566 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011669 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005634 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003745 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003901 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003951 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003901 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003951 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003896 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003684 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005360 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003661 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007730 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007730 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011489 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003781 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011489 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003781 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003283 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005524 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003999 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004561 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004701 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005303 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004182 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011907 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011667 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004660 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004014 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004525 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003253 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009521 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011907 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008116 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004182 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003288 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005183 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003896 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003684 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005360 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011489 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007730 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003781 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003661 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011489 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003781 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005524 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003999 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003283 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004561 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007730 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011907 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004182 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004701 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005303 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008116 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004182 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011667 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004014 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004525 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003253 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009521 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011907 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004660 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003288 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005183 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003574 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003574 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010584 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009119 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.1106 % / 0.5708 %
||T1||/||T2|| : 12.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.692273 |
| 7 3 | 1 1 | 37 | | 0.692273 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004079 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004079 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004131 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004496 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004496 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004131 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005903 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014071 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003846 |
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003557 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004339 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012270 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004005 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005433 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005366 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003937 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003497 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003412 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005487 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004337 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005149 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003572 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011325 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003733 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003752 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003497 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003412 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003572 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005487 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004337 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005149 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003937 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003733 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003752 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006526 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.005903 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004846 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014071 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003846 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003557 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012270 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004005 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005433 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011325 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005366 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004339 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003403 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003666 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003403 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003666 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003990 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003698 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005248 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003651 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007475 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011683 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003851 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004539 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003506 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005093 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004125 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004633 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003568 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005439 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004599 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005139 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003895 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004139 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005255 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011729 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003995 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012020 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004681 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004252 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003716 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004717 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003564 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009807 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003341 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004130 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005129 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003698 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005248 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004539 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003568 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005439 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007475 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003651 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003851 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005093 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004125 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004633 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003341 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004130 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004599 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004252 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005139 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005255 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003895 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003995 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004139 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012020 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003716 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004717 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003564 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009807 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011729 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004681 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005129 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005128 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006605 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003409 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004353 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005959 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004942 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004718 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007311 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003631 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005128 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006605 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003409 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004353 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006526 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005959 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004846 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003631 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004942 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004718 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1965 %
Double Excitation Contribution (+/-): 0.3943 % / 2.4092 %
||T1||/||T2|| : 5.8881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.952140 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048666 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048666 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.058309 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.058309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033487
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236378 6.432160
2 0.281313 7.654904
3 0.635005 17.279360
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.734630388635154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.1613 % / 0.4822 %
||T1||/||T2|| : 12.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.689034 |
| 7 3 | 1 1 | 37 | | 0.689034 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004044 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004044 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004169 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004513 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004513 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004169 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008966 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003744 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005635 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003574 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004403 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003408 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005646 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004224 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005287 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011669 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003574 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004403 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003408 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005646 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004224 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005287 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008966 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010584 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009119 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004566 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011669 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005635 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003744 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003901 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003951 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003901 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003951 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003896 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003684 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005360 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003661 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007730 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007730 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011489 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003781 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011489 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003781 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003283 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005524 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003999 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004561 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004701 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005303 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004182 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011907 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011667 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004660 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004014 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004525 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003253 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009521 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011907 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008116 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004182 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003288 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005183 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003896 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003684 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005360 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011489 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007730 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003781 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003661 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011489 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003781 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005524 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003999 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003283 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004561 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007730 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011907 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004182 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004701 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005303 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008116 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004182 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011667 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004014 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004525 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003253 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009521 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011907 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004660 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003288 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005183 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003574 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003574 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010584 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009119 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.1106 % / 0.5708 %
||T1||/||T2|| : 12.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.692273 |
| 7 3 | 1 1 | 37 | | 0.692273 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004079 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004079 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004131 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004496 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004496 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004131 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005903 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014071 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003846 |
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003557 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004339 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012270 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004005 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005433 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005366 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003937 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003497 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003412 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005487 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004337 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005149 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003572 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011325 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003733 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003752 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003497 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003412 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003572 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005487 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004337 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005149 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003937 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003733 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003752 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006526 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.005903 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004846 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014071 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003846 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003557 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012270 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004005 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005433 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011325 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005366 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004339 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003403 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003666 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003403 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003666 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003990 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003698 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005248 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003651 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007475 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011683 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003851 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004539 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003506 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005093 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004125 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004633 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003568 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005439 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004599 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005139 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003895 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004139 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005255 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011729 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003995 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012020 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004681 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004252 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003716 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004717 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003564 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009807 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003341 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004130 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005129 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003698 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005248 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004539 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003568 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005439 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007475 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003651 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003851 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005093 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004125 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004633 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003341 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004130 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004599 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004252 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005139 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005255 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003895 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003995 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004139 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012020 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003716 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004717 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003564 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009807 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011729 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004681 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005129 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005128 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006605 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003409 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004353 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005959 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004942 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004718 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007311 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003631 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005128 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006605 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003409 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004353 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006526 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005959 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004846 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003631 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004942 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004718 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1965 %
Double Excitation Contribution (+/-): 0.3943 % / 2.4092 %
||T1||/||T2|| : 5.8881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.952140 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048666 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048666 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.058309 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.058309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033487
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237561 6.464353
2 0.283166 7.705342
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237556 6.464228
2 0.283158 7.705134
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.086476735125487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3622 %
Double Excitation Contribution (+/-): 0.1604 % / 0.4774 %
||T1||/||T2|| : 12.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.688907 |
| 7 3 | 1 1 | 37 | | 0.688907 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004052 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004052 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004166 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004506 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004506 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004166 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008830 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003358 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003680 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005610 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003564 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004286 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003375 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005600 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004187 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005245 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011538 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003564 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004286 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003375 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005600 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004187 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005245 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008830 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010611 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003358 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009031 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004540 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011538 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005610 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003680 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003913 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003966 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003913 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003966 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003889 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003675 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005349 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003633 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007689 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007689 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011444 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003776 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011444 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003776 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003271 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005476 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003965 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004553 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005494 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004703 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005302 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004178 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011865 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011530 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003932 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004456 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009436 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011865 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008092 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004178 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003299 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005174 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003889 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003675 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005349 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011444 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005494 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007689 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003776 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003633 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011444 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003776 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005476 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003965 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003271 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004553 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007689 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011865 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004178 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004703 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005302 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008092 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004178 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011530 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003932 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004456 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009436 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011865 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004621 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003299 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005174 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003564 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003564 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010611 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009031 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.1093 % / 0.5677 %
||T1||/||T2|| : 12.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.692172 |
| 7 3 | 1 1 | 37 | | 0.692172 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004090 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004090 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003295 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004137 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004497 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004497 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003295 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004137 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006062 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014205 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003928 |
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003600 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004273 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012188 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004009 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005415 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005332 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003933 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003488 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003325 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005444 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004300 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005104 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003513 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011189 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003711 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003738 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003488 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003325 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003513 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005444 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004300 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005104 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003933 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003711 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003738 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006377 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.006062 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004786 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014205 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003928 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003600 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012188 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004009 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005415 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011189 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005332 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004273 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003418 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003682 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003418 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003682 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003986 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003691 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005240 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003626 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007433 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011634 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003846 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004529 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003495 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005057 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004093 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004628 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003549 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005393 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004605 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005142 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003885 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004134 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005247 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011678 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003981 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011901 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004649 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004242 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003625 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004653 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003476 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009731 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003344 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004124 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005116 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003986 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003691 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005240 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004529 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003549 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005393 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007433 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003626 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011634 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003846 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005057 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004093 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003495 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004628 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003344 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004124 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004605 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004242 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005142 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005247 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003885 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003981 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004134 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011901 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003625 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004653 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003476 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009731 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011678 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004649 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005116 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005110 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006579 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003394 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004326 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005904 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004939 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004698 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007281 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003603 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005110 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006579 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003394 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004326 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006377 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005904 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004786 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003603 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004939 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004698 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003291
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237694 6.467973
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237693 6.467964
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.131941900422163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3630 %
Double Excitation Contribution (+/-): 0.1602 % / 0.4768 %
||T1||/||T2|| : 12.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.688900 |
| 7 3 | 1 1 | 37 | | 0.688900 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004051 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004051 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003377 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004165 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004506 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004506 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003377 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004165 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008813 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003354 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003677 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005605 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003562 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004276 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003371 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005594 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004181 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005239 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011521 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003562 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004276 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003371 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005594 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004181 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005239 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008813 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010612 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003354 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009015 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004535 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011521 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005605 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003677 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003912 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003968 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003912 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003968 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003887 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003674 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005347 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003630 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007685 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007685 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011437 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003776 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011437 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003776 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003269 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005470 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003962 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004551 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005489 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004703 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005301 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004177 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011860 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004618 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003926 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004451 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009429 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011860 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008086 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004177 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003301 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005172 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003887 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003674 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005347 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011437 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005489 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007685 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003776 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003630 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011437 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003776 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005470 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003962 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003269 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004551 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007685 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011860 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004177 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004703 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005301 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008086 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004177 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003926 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004451 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009429 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011860 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004618 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003301 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005172 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003562 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003562 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010612 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009015 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003193
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.848892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3129085636 8.5146751473
2 0.7031897162 19.1347655412
3 0.7769665364 21.1423349403
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.056726647608386
@@ 6 2 -108.666445494984757
@@ 6 3 -108.592668674829000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3362 %
Double Excitation Contribution : 7.6638 %
||T1||/||T2|| : 3.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.947658 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167896 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106012 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192183
Printed all double excitations greater than 0.055367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4086 %
Double Excitation Contribution : 8.5914 %
||T1||/||T2|| : 3.2618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.935964 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.134356 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074419 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058649 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.079223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191216
Printed all double excitations greater than 0.058622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3058 %
Double Excitation Contribution : 70.6942 %
||T1||/||T2|| : 0.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.167513 |
| 5 2 | 1 1 | 17 | | -0.174472 |
| 6 1 | 1 1 | 1 | | -0.452305 |
| 6 1 | 1 2 | 9 | | 0.125278 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.594111 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.190996 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.488711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.108270
Printed all double excitations greater than 0.168160
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313144 8.521093
2 0.703812 19.151712
3 0.779281 21.205305
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313138 8.520916
2 0.703792 19.151151
3 0.779210 21.203382
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.590425219059000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3930 %
Double Excitation Contribution : 7.6070 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.947952 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167133 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105464 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192243
Printed all double excitations greater than 0.055161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5290 %
Double Excitation Contribution : 8.4710 %
||T1||/||T2|| : 3.2871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.936759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.131804 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074282 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058517 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.078826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191342
Printed all double excitations greater than 0.058210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6380 %
Double Excitation Contribution : 70.3620 %
||T1||/||T2|| : 0.6490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.169942 |
| 5 2 | 1 1 | 17 | | -0.171713 |
| 6 1 | 1 1 | 1 | | -0.455765 |
| 6 1 | 1 2 | 9 | | 0.124790 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.592863 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.190276 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.487139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.108882
Printed all double excitations greater than 0.167764
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.703792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313379 8.527475
2 0.704405 19.167836
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.704405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313377 8.527429
2 0.704401 19.167715
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.665234614514816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4495 %
Double Excitation Contribution : 7.5505 %
||T1||/||T2|| : 3.4992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.948247 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166363 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104924 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192301
Printed all double excitations greater than 0.054956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6442 %
Double Excitation Contribution : 8.3558 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.937531 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.129369 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074139 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058380 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.078337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057813
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314533 8.558877
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314530 8.558806
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.055104865245198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6881 %
Double Excitation Contribution : 7.3119 %
||T1||/||T2|| : 3.5604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.949489 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163134 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.102608 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054081
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.819780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2653493498 7.2205231068
2 0.6815748997 18.5465964639
3 0.7240259080 19.7017471609
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.104285861447451
@@ 6 2 -108.688060311518271
@@ 6 3 -108.645609303215821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3841 %
Double Excitation Contribution (+/-): 0.3001 % / 1.3158 %
||T1||/||T2|| : 7.8028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.975935 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034710 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.061235 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032987 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3748 %
Double Excitation Contribution (+/-): 0.3557 % / 2.2695 %
||T1||/||T2|| : 6.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.948465 |
| 5 2 | 3 1 | 19 | | -0.226633 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.081972 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8314 %
Double Excitation Contribution (+/-): 15.2834 % / 66.8852 %
||T1||/||T2|| : 0.4658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.196008 |
| 5 2 | 1 1 | 17 | | -0.212465 |
| 6 1 | 1 1 | 1 | | -0.280403 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.491727 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.373002 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.589584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.084454
Printed all double excitations greater than 0.181294
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.724026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265695 7.229916
2 0.682369 18.568201
3 0.727380 19.793027
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265689 7.229768
2 0.682350 18.567684
3 0.727271 19.790040
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265689 7.229773
2 0.682350 18.567701
3 0.727274 19.790132
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.642361230997679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3964 %
Double Excitation Contribution (+/-): 0.2981 % / 1.3055 %
||T1||/||T2|| : 7.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.975991 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034597 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060883 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032802 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4683 %
Double Excitation Contribution (+/-): 0.3435 % / 2.1882 %
||T1||/||T2|| : 6.2048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.948823 |
| 5 2 | 3 1 | 19 | | -0.226734 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.078777 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6732 %
Double Excitation Contribution (+/-): 15.1323 % / 67.1945 %
||T1||/||T2|| : 0.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.199977 |
| 5 2 | 1 1 | 17 | | -0.197538 |
| 6 1 | 1 1 | 1 | | -0.285658 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.491906 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.370986 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.591905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.084079
Printed all double excitations greater than 0.181468
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265839 7.233848
2 0.682694 18.577049
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265839 7.233834
2 0.682692 18.577002
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.686942946321963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4014 %
Double Excitation Contribution (+/-): 0.2971 % / 1.3016 %
||T1||/||T2|| : 7.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.976015 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034554 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060752 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032715 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.3388 % / 2.1549 %
||T1||/||T2|| : 6.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.948991 |
| 5 2 | 3 1 | 19 | | -0.226687 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.077447 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267123 7.268796
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267122 7.268756
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.102513341450816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4445 %
Double Excitation Contribution (+/-): 0.2896 % / 1.2659 %
||T1||/||T2|| : 7.9553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.976214 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034135 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059507 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032025 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024944
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.848892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3129085636 8.5146751473
2 0.7031897162 19.1347655412
3 0.7769665364 21.1423349403
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.056726647608386
@@ 7 2 -108.666445494984771
@@ 7 3 -108.592668674829000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3362 %
Double Excitation Contribution : 7.6638 %
||T1||/||T2|| : 3.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.947658 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106012 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167896 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192183
Printed all double excitations greater than 0.055367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4086 %
Double Excitation Contribution : 8.5914 %
||T1||/||T2|| : 3.2618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.935964 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.134356 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058649 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074419 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.079223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191216
Printed all double excitations greater than 0.058622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3058 %
Double Excitation Contribution : 70.6942 %
||T1||/||T2|| : 0.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.167513 |
| 5 3 | 1 1 | 20 | | -0.174472 |
| 7 1 | 1 1 | 1 | | -0.452305 |
| 7 1 | 1 2 | 9 | | 0.125278 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.190996 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.594111 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.488711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.108270
Printed all double excitations greater than 0.168160
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313144 8.521093
2 0.703812 19.151712
3 0.779281 21.205305
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313138 8.520916
2 0.703792 19.151151
3 0.779210 21.203382
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.590425219059000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3930 %
Double Excitation Contribution : 7.6070 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.947952 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105464 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167133 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192243
Printed all double excitations greater than 0.055161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5290 %
Double Excitation Contribution : 8.4710 %
||T1||/||T2|| : 3.2871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.936759 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.131804 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058517 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074282 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.078826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191342
Printed all double excitations greater than 0.058210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6380 %
Double Excitation Contribution : 70.3620 %
||T1||/||T2|| : 0.6490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.169942 |
| 5 3 | 1 1 | 20 | | -0.171713 |
| 7 1 | 1 1 | 1 | | -0.455765 |
| 7 1 | 1 2 | 9 | | 0.124790 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.190276 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.592863 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.487139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.108882
Printed all double excitations greater than 0.167764
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.703792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313379 8.527475
2 0.704405 19.167836
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.704405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313377 8.527429
2 0.704401 19.167715
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.665234614514816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4495 %
Double Excitation Contribution : 7.5505 %
||T1||/||T2|| : 3.4992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.948247 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104924 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166363 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192301
Printed all double excitations greater than 0.054956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6442 %
Double Excitation Contribution : 8.3558 %
||T1||/||T2|| : 3.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.937531 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.129369 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058380 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074139 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.078337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057813
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314533 8.558877
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314530 8.558806
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.055104865245198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6881 %
Double Excitation Contribution : 7.3119 %
||T1||/||T2|| : 3.5604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.949489 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.102608 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163134 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054081
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.819780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2653493498 7.2205231068
2 0.6815748997 18.5465964639
3 0.7240259080 19.7017471610
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.104285861447281
@@ 7 2 -108.688060311517773
@@ 7 3 -108.645609303213590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3841 %
Double Excitation Contribution (+/-): 0.3001 % / 1.3158 %
||T1||/||T2|| : 7.8028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.975935 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032987 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.061235 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034710 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3748 %
Double Excitation Contribution (+/-): 0.3557 % / 2.2695 %
||T1||/||T2|| : 6.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.948465 |
| 5 3 | 3 1 | 22 | | -0.226633 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.081972 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8314 %
Double Excitation Contribution (+/-): 15.2834 % / 66.8852 %
||T1||/||T2|| : 0.4658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.196008 |
| 5 3 | 1 1 | 20 | | -0.212465 |
| 7 1 | 1 1 | 1 | | -0.280403 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.373002 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.491727 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.589584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.084454
Printed all double excitations greater than 0.181294
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.724026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265695 7.229916
2 0.682369 18.568201
3 0.727380 19.793027
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265689 7.229768
2 0.682350 18.567684
3 0.727271 19.790040
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265689 7.229773
2 0.682350 18.567701
3 0.727274 19.790132
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.642361230997579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3964 %
Double Excitation Contribution (+/-): 0.2981 % / 1.3055 %
||T1||/||T2|| : 7.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.975991 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032802 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060883 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034597 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4683 %
Double Excitation Contribution (+/-): 0.3435 % / 2.1882 %
||T1||/||T2|| : 6.2048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.948823 |
| 5 3 | 3 1 | 22 | | -0.226734 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.078777 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6732 %
Double Excitation Contribution (+/-): 15.1323 % / 67.1945 %
||T1||/||T2|| : 0.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.199977 |
| 5 3 | 1 1 | 20 | | -0.197538 |
| 7 1 | 1 1 | 1 | | -0.285658 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.370986 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.491906 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.591905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.084079
Printed all double excitations greater than 0.181468
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265839 7.233848
2 0.682694 18.577049
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265839 7.233834
2 0.682692 18.577002
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.686942946322034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4014 %
Double Excitation Contribution (+/-): 0.2971 % / 1.3016 %
||T1||/||T2|| : 7.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.976015 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032715 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060752 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034554 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.3388 % / 2.1549 %
||T1||/||T2|| : 6.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.948991 |
| 5 3 | 3 1 | 22 | | -0.226687 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.077447 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267123 7.268796
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267122 7.268756
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.102513341450816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4445 %
Double Excitation Contribution (+/-): 0.2896 % / 1.2659 %
||T1||/||T2|| : 7.9553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.976214 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032025 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059507 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034135 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024944
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.929759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170797950 8.6281801262
2 0.3329240275 9.0593236238
3 0.9119307209 24.8148972187
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.052555416258585
@@ 8 2 -109.036711183773519
@@ 8 3 -108.457704490351645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3860 %
Double Excitation Contribution : 2.6140 %
||T1||/||T2|| : 6.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.688588 |
| 7 2 | 1 1 | 7 | | 0.688588 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007438 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007438 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007857 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007857 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012892 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008813 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020590 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015403 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009601 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008519 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014581 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023139 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007781 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009601 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008519 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014598 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014131 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011907 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007567 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011907 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007567 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014131 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006943 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012892 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008813 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014581 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023139 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007781 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009601 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020590 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015403 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009601 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014598 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006943 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007800 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007600 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010280 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022812 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015132 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007454 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022812 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007454 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009777 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008465 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009501 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015132 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007956 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007956 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008561 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008561 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023881 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008410 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023881 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008410 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010842 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007800 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007600 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010280 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015132 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015132 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022812 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007454 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022812 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007454 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009777 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008465 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009501 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007956 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008561 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008410 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007956 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008561 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023881 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023881 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008410 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010842 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012892 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018927 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009601 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016295 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008591 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011191 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009601 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006679 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018518 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008813 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009004 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014598 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010947 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010283 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010698 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012892 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011191 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009601 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008591 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008813 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018927 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009601 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009004 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014598 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010947 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010283 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010698 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018518 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016295 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.006467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8396 %
Double Excitation Contribution : 4.1604 %
||T1||/||T2|| : 4.7996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.684764 |
| 7 2 | 1 1 | 7 | | 0.684764 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071941 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049884 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071941 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7098 %
Double Excitation Contribution : 19.2902 %
||T1||/||T2|| : 2.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.627712 |
| 7 2 | 2 1 | 8 | | 0.627731 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111193 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111196 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.122953 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.122956 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.105308 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.103533 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.123327 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.123325 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.103529 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.105305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.179677
Printed all double excitations greater than 0.087841
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317265 8.633210
2 0.333129 9.064903
3 0.912128 24.820275
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317263 8.633157
2 0.333127 9.064844
3 0.912126 24.820220
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.457508875564514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3858 %
Double Excitation Contribution : 2.6142 %
||T1||/||T2|| : 6.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.688582 |
| 7 2 | 1 1 | 7 | | 0.688582 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007859 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007859 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012891 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008811 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020602 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015425 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009600 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008521 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014590 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023156 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007790 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009600 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008521 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014596 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014129 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011905 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007570 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011905 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007570 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014129 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006948 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012891 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008811 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014590 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023156 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007790 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009600 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020602 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015425 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009600 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014596 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006948 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007799 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007599 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010279 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022808 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015130 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007453 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022808 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007453 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009773 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008461 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009501 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015130 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007954 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007954 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008560 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008560 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023878 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008410 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023878 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008410 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010840 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007799 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007599 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010279 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015130 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015130 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022808 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007453 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022808 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007453 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009773 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008461 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009501 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007954 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008560 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008410 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007954 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008560 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023878 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023878 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008410 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010840 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012891 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018946 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009600 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016286 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008582 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011214 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009600 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006678 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018509 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008811 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008995 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014596 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010940 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010276 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010694 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012891 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011214 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009600 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008582 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008811 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018946 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009600 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008995 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014596 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010940 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010276 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010694 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018509 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016286 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.006467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8442 %
Double Excitation Contribution : 4.1558 %
||T1||/||T2|| : 4.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.684773 |
| 7 2 | 1 1 | 7 | | 0.684772 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071787 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049848 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071787 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8201 %
Double Excitation Contribution : 19.1799 %
||T1||/||T2|| : 2.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.628114 |
| 7 2 | 2 1 | 8 | | 0.628128 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111121 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111123 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.122205 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.122207 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.105195 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.103002 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.123227 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.123225 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.102999 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.105193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.179800
Printed all double excitations greater than 0.087590
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321838 8.757645
2 0.338179 9.202331
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321808 8.756845
2 0.338147 9.201444
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.031488341954457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3858 %
Double Excitation Contribution : 2.6142 %
||T1||/||T2|| : 6.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.688375 |
| 7 2 | 1 1 | 7 | | 0.688375 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007486 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007486 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007900 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007900 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012826 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008734 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020977 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015900 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009578 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008546 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014864 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023490 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007970 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009578 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008546 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014518 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014133 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011879 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007624 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011879 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007624 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014133 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007019 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012826 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008734 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014864 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023490 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007970 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009578 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020977 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015900 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009578 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014518 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007019 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007781 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007587 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010250 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022699 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015019 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007445 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022699 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007445 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009657 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008334 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009466 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015019 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007923 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007923 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008554 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008554 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023770 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008399 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023770 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008399 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010806 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007781 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007587 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010250 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015019 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015019 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022699 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007445 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022699 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007445 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009657 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008334 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009466 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007923 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008554 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008399 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007923 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008554 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023770 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023770 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008399 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010806 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012826 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019369 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009578 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016074 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008294 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011779 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009578 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018328 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008734 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008684 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014518 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010761 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010122 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010596 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012826 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011779 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009578 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008294 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008734 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019369 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009578 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008684 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014518 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010761 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010122 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010596 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018328 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016074 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.006467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9580 %
Double Excitation Contribution : 4.0420 %
||T1||/||T2|| : 4.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.684981 |
| 7 2 | 1 1 | 7 | | 0.684981 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068050 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.048921 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068050 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.048921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321903 8.759425
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.047732256916149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3858 %
Double Excitation Contribution : 2.6142 %
||T1||/||T2|| : 6.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.688375 |
| 7 2 | 1 1 | 7 | | 0.688375 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007486 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007486 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007900 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007900 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012826 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008734 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020977 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015900 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009578 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008546 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014864 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023490 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007970 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009578 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008546 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014518 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014133 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011879 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007624 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011879 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007624 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014133 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007019 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012826 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008734 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014864 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023490 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007970 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009578 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020977 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015900 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009578 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014518 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007019 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007781 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007587 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010250 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022699 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015019 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007445 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022699 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007445 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009657 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008334 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009466 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015019 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007923 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007923 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008554 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008554 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023770 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008399 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023770 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008399 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010806 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007781 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007587 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010250 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015019 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015019 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022699 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007445 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022699 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007445 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009657 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008334 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009466 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007923 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008554 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008399 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007923 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008554 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023770 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023770 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008399 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010806 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012826 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019369 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009578 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016074 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008294 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011779 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009578 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018328 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008734 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008684 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014518 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010761 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010122 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010596 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012826 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011779 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009578 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008294 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008734 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019369 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009578 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008684 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014518 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010761 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010122 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010596 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018328 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016074 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.006467
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.836859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2799709130 7.6183960819
2 0.3093951320 8.4190698094
3 0.7318999906 19.9160118465
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.089664298205392
@@ 8 2 -109.060240079235967
@@ 8 3 -108.637735220666485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3159 %
Double Excitation Contribution (+/-): 0.1115 % / 0.5727 %
||T1||/||T2|| : 12.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692346 |
| 7 2 | 1 1 | 7 | | 0.692346 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004071 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004071 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004126 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004126 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003501 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006079 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006998 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004493 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011113 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009365 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003430 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004493 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003690 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006956 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003525 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006956 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003525 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003690 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003655 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003501 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006624 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011113 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004885 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009365 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003430 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006079 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006998 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003394 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003655 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003394 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003992 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003702 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005253 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011712 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003587 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005471 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003854 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003666 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004545 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003512 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005113 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004146 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004637 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007502 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004593 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.004003 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004256 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.012098 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004701 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003776 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004757 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005136 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003338 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011759 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005258 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004134 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004729 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003621 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009853 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003900 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004143 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005135 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003992 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003702 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005253 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003666 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007502 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004545 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011712 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003854 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005113 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004146 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003512 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004637 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003587 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005471 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004593 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005136 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005258 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003338 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.004003 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004256 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003900 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.012098 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003776 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004757 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003621 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009853 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004134 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004729 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011759 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004143 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004701 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005135 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005139 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006621 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006296 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006371 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004978 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003476 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003614 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005199 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004944 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009012 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003419 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004370 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004382 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007328 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003315 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005519 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004361 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005176 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005388 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005139 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006621 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006624 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004885 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005199 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004944 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003476 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003614 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003419 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004370 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006296 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006371 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004382 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007328 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003315 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005519 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004361 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005176 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005388 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009012 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7914 %
Double Excitation Contribution (+/-): 0.1375 % / 1.0711 %
||T1||/||T2|| : 9.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.693183 |
| 7 2 | 1 1 | 7 | | -0.693183 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036669 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025316 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036669 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1715 %
Double Excitation Contribution (+/-): 0.6659 % / 97.1626 %
||T1||/||T2|| : 0.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.079421 |
| 8 1 | 1 2 | 4 | | -0.118322 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.677340 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.677340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.029472
Printed all double excitations greater than 0.197817
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280703 7.638311
2 0.310368 8.445553
3 0.735226 20.006515
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280682 7.637758
2 0.310344 8.444880
3 0.735128 20.003844
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.634507435257703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3174 %
Double Excitation Contribution (+/-): 0.1110 % / 0.5717 %
||T1||/||T2|| : 12.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692305 |
| 7 2 | 1 1 | 7 | | 0.692305 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004075 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004075 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004129 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004129 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003498 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006100 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007033 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004494 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011107 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009386 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003439 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004494 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003690 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006945 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003528 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006945 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003528 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003690 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003662 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003498 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006570 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011107 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004862 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009386 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003439 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006100 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007033 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003400 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003662 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003400 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003992 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003700 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005250 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011694 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003580 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005455 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003852 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003657 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004542 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003508 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005101 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004134 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004635 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007485 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004596 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003999 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004254 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.012053 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004690 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003740 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004732 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005138 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003339 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011741 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005257 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004131 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004722 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003586 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009825 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003897 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004141 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005132 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003992 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003700 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005250 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003657 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007485 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004542 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011694 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003852 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005101 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004134 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003508 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004635 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003580 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005455 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004596 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005138 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005257 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003339 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003999 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004254 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003897 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.012053 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003740 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004732 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003586 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009825 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004131 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004722 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011741 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004141 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004690 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005132 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005133 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006612 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006229 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006404 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004962 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003447 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003593 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005234 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004943 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008985 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003412 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004360 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004357 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007318 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005505 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004350 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005160 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005375 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005133 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006612 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006570 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004862 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005234 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004943 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003447 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003593 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003412 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004360 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006229 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006404 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004357 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007318 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005505 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004350 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005160 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005375 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008985 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8006 %
Double Excitation Contribution (+/-): 0.1371 % / 1.0624 %
||T1||/||T2|| : 9.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.693171 |
| 7 2 | 1 1 | 7 | | -0.693171 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036215 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025212 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036215 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2050 %
Double Excitation Contribution (+/-): 0.6611 % / 97.1339 %
||T1||/||T2|| : 0.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.080379 |
| 8 1 | 1 2 | 4 | | -0.119057 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.677190 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.677190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.029699
Printed all double excitations greater than 0.197783
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283037 7.701827
2 0.313464 8.529781
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283024 7.701468
2 0.313448 8.529346
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.056187495131823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.1094 % / 0.5679 %
||T1||/||T2|| : 12.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692177 |
| 7 2 | 1 1 | 7 | | 0.692177 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004089 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004089 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003295 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004136 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003295 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004136 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003489 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006164 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007124 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004496 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011091 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009434 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003464 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004496 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003689 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006907 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003535 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006907 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003535 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003689 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003680 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003489 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006388 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011091 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004791 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009434 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003464 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006164 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007124 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003416 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003680 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003416 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003986 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005240 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011638 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003551 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005395 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003847 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003629 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004530 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003496 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005060 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004095 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004629 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007435 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004604 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003983 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004243 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.011908 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004651 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003631 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004657 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005142 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003344 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011681 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005249 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004124 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004699 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003483 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009737 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003886 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004134 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005117 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003986 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005240 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003629 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007435 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004530 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011638 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003847 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005060 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004095 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003496 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004629 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003551 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005395 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004604 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005142 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005249 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003344 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003983 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004243 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003886 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.011908 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003631 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004657 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003483 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009737 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004124 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004699 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011681 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004134 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004651 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005117 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005112 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006581 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006016 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006494 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004905 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003329 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003517 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004939 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008896 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003396 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004328 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004277 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007284 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005444 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004304 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005108 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005334 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005112 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006581 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006388 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004791 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004939 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003329 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003517 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003396 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004328 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006016 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006494 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004277 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007284 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005444 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004304 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005108 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005334 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008896 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.1352 % / 1.0346 %
||T1||/||T2|| : 9.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.693146 |
| 7 2 | 1 1 | 7 | | -0.693146 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.034823 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.024863 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.034823 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.024863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021631
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283151 7.704927
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283150 7.704912
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.086484878517979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.1094 % / 0.5679 %
||T1||/||T2|| : 12.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692177 |
| 7 2 | 1 1 | 7 | | 0.692177 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004089 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004089 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003295 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004136 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003295 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004136 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003489 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006164 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007124 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004496 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011091 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009434 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003464 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004496 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003689 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006907 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003535 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006907 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003535 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003689 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003680 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003489 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006388 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011091 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004791 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009434 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003464 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006164 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007124 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003416 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003680 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003416 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003986 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005240 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011638 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003551 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005395 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003847 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003629 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004530 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003496 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005060 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004095 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004629 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007435 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004604 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003983 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004243 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.011908 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004651 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003631 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004657 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005142 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003344 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011681 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005249 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004124 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004699 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003483 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009737 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003886 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004134 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005117 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003986 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005240 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003629 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007435 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004530 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011638 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003847 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005060 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004095 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003496 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004629 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003551 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005395 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004604 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005142 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005249 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003344 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003983 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004243 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003886 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.011908 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003631 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004657 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003483 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009737 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004124 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004699 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011681 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004134 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004651 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005117 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005112 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006581 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006016 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006494 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004905 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003329 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003517 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004939 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008896 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003396 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004328 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004277 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007284 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005444 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004304 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005108 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005334 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005112 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006581 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006388 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004791 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004939 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003329 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003517 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003396 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004328 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006016 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006494 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004277 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007284 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005444 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004304 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005108 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005334 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008896 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003292
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9601885302
Total MP2 energy: -109.3553848404
Total CC2 energy: -109.3643423143
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6607564 | 17.98010 | 145019.270 | 94.32 |
| ^1Ag | 2 | 0.7869833 | 21.41490 | 172722.864 | 95.99 |
| ^1Ag | 3 | 0.8028713 | 21.84724 | 176209.870 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6192060 | 16.84945 | 135900.011 | 98.28 |
| ^3Ag | 2 | 0.7476019 | 20.34328 | 164079.647 | 98.86 |
| ^3Ag | 3 | 0.7761721 | 21.12072 | 170350.082 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5059410 | 13.76735 | 111041.208 | 91.53 |
| ^1B3u | 2 | 0.7000825 | 19.05021 | 153650.356 | 96.90 |
| ^1B3u | 3 | 0.7566734 | 20.59013 | 166070.621 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4121980 | 11.21648 | 90466.995 | 98.24 |
| ^3B3u | 2 | 0.6736400 | 18.33068 | 147846.891 | 99.07 |
| ^3B3u | 3 | 0.7492369 | 20.38777 | 164438.501 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5059410 | 13.76735 | 111041.208 | 91.53 |
| ^1B2u | 2 | 0.7000825 | 19.05021 | 153650.356 | 96.90 |
| ^1B2u | 3 | 0.7566734 | 20.59013 | 166070.621 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4121980 | 11.21648 | 90466.995 | 98.24 |
| ^3B2u | 2 | 0.6736400 | 18.33068 | 147846.891 | 99.07 |
| ^3B2u | 3 | 0.7492369 | 20.38777 | 164438.501 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8028707 | 21.84722 | 176209.750 | 96.05 |
| ^1B1g | 2 | 0.8077853 | 21.98096 | 177288.375 | 96.41 |
| ^1B1g | 3 | 1.2058558 | 32.81301 | 264654.760 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7911169 | 21.52738 | 173630.080 | 99.01 |
| ^3B1g | 2 | 0.8082476 | 21.99353 | 177389.834 | 98.86 |
| ^3B1g | 3 | 1.2002649 | 32.66087 | 263427.685 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3633889 | 9.88831 | 79754.634 | 97.72 |
| ^1B1u | 2 | 0.5485105 | 14.92573 | 120384.130 | 97.28 |
| ^1B1u | 3 | 0.6678521 | 18.17318 | 146576.597 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2609967 | 7.10208 | 57282.155 | 99.50 |
| ^3B1u | 2 | 0.3030825 | 8.24729 | 66518.924 | 99.47 |
| ^3B1u | 3 | 0.6384155 | 17.37217 | 140115.995 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3192106 | 8.68616 | 70058.620 | 95.10 |
| ^1B2g | 2 | 0.7338832 | 19.96998 | 161068.739 | 96.54 |
| ^1B2g | 3 | 0.8895386 | 24.20558 | 195231.145 | 90.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2742931 | 7.46390 | 60200.383 | 98.75 |
| ^3B2g | 2 | 0.7102127 | 19.32587 | 155873.662 | 99.03 |
| ^3B2g | 3 | 0.8750531 | 23.81141 | 192051.953 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3192106 | 8.68616 | 70058.620 | 95.10 |
| ^1B3g | 2 | 0.7338832 | 19.96998 | 161068.739 | 96.54 |
| ^1B3g | 3 | 0.8895386 | 24.20558 | 195231.145 | 90.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2742931 | 7.46390 | 60200.382 | 98.75 |
| ^3B3g | 2 | 0.7102127 | 19.32587 | 155873.662 | 99.03 |
| ^3B3g | 3 | 0.8750531 | 23.81141 | 192051.949 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3415217 | 9.29328 | 74955.340 | 98.09 |
| ^1Au | 2 | 0.3633887 | 9.88831 | 79754.594 | 97.72 |
| ^1Au | 3 | 0.9561561 | 26.01833 | 209852.013 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3030830 | 8.24731 | 66519.029 | 99.47 |
| ^3Au | 2 | 0.3399314 | 9.25000 | 74606.326 | 99.30 |
| ^3Au | 3 | 0.9465105 | 25.75586 | 207735.049 | 98.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7035858974
2 ^1Ag -108.5773590309
3 ^1Ag -108.5614710634
1 ^3Ag -108.7451362981
2 ^3Ag -108.6167404271
3 ^3Ag -108.5881702224
1 ^1B3u -108.8584013377
2 ^1B3u -108.6642597765
3 ^1B3u -108.6076688817
1 ^3B3u -108.9521443503
2 ^3B3u -108.6907023046
3 ^3B3u -108.6151053671
1 ^1B2u -108.8584013377
2 ^1B2u -108.6642597765
3 ^1B2u -108.6076688817
1 ^3B2u -108.9521443503
2 ^3B2u -108.6907023046
3 ^3B2u -108.6151053671
1 ^1B1g -108.5614716122
2 ^1B1g -108.5565570325
3 ^1B1g -108.1584864897
1 ^3B1g -108.5732254510
2 ^3B1g -108.5560947536
3 ^3B1g -108.1640774567
1 ^1B1u -109.0009534606
2 ^1B1u -108.8158318530
3 ^1B1u -108.6964901932
1 ^3B1u -109.1033456114
2 ^3B1u -109.0612597937
3 ^3B1u -108.7259268619
1 ^1B2g -109.0451317530
2 ^1B2g -108.6304591336
3 ^1B2g -108.4748037596
1 ^3B2g -109.0900491859
2 ^3B2g -108.6541296478
3 ^3B2g -108.4892892219
1 ^1B3g -109.0451317530
2 ^1B3g -108.6304591336
3 ^1B3g -108.4748037596
1 ^3B3g -109.0900491885
2 ^3B3g -108.6541296467
3 ^3B3g -108.4892892413
1 ^1Au -109.0228206530
2 ^1Au -109.0009536405
3 ^1Au -108.4081861800
1 ^3Au -109.0612593127
2 ^3Au -109.0244108771
3 ^3Au -108.4178317804
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3643423143
Total CCSD energy: -109.3469860421
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6600365 | 17.96051 | 144861.258 | 31.87 |
| ^1Ag | 2 | 0.6698696 | 18.22808 | 147019.389 | 64.08 |
| ^1Ag | 3 | 0.7585910 | 20.64231 | 166491.473 | 72.39 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6243941 | 16.99063 | 137038.668 | 98.43 |
| ^3Ag | 2 | 0.7418532 | 20.18685 | 162817.954 | 98.41 |
| ^3Ag | 3 | 0.7621618 | 20.73948 | 167275.179 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4887571 | 13.29976 | 107269.791 | 82.52 |
| ^1B3u | 2 | 0.6861170 | 18.67019 | 150585.284 | 95.42 |
| ^1B3u | 3 | 0.7471951 | 20.33221 | 163990.370 | 59.15 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4058809 | 11.04458 | 89080.564 | 97.74 |
| ^3B3u | 2 | 0.6605056 | 17.97327 | 144964.211 | 98.72 |
| ^3B3u | 3 | 0.6754145 | 18.37896 | 148236.352 | 24.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4887571 | 13.29976 | 107269.791 | 82.52 |
| ^1B2u | 2 | 0.6861170 | 18.67019 | 150585.284 | 95.42 |
| ^1B2u | 3 | 0.7471951 | 20.33221 | 163990.370 | 59.15 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4058809 | 11.04458 | 89080.564 | 97.74 |
| ^3B2u | 2 | 0.6605056 | 17.97327 | 144964.211 | 98.72 |
| ^3B2u | 3 | 0.6754145 | 18.37896 | 148236.352 | 24.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7585915 | 20.64233 | 166491.593 | 60.39 |
| ^1B1g | 2 | 0.7656670 | 20.83486 | 168044.484 | 13.73 |
| ^1B1g | 3 | 0.7773148 | 21.15181 | 170600.887 | 83.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6636616 | 18.05915 | 145656.884 | 2.37 |
| ^3B1g | 2 | 0.7199287 | 19.59026 | 158006.090 | 17.17 |
| ^3B1g | 3 | 0.7392567 | 20.11620 | 162248.095 | 1.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3442033 | 9.36625 | 75543.891 | 96.32 |
| ^1B1u | 2 | 0.5486517 | 14.92957 | 120415.123 | 96.48 |
| ^1B1u | 3 | 0.6767713 | 18.41588 | 148534.139 | 94.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2364429 | 6.43394 | 51893.211 | 99.42 |
| ^3B1u | 2 | 0.2845771 | 7.74374 | 62457.459 | 99.37 |
| ^3B1u | 3 | 0.6420794 | 17.47187 | 140920.142 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3170235 | 8.62665 | 69578.608 | 94.13 |
| ^1B2g | 2 | 0.7181978 | 19.54316 | 157626.200 | 94.37 |
| ^1B2g | 3 | 0.8488917 | 23.09952 | 186310.181 | 52.70 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2690385 | 7.32091 | 59047.134 | 98.71 |
| ^3B2g | 2 | 0.6948988 | 18.90916 | 152512.649 | 98.55 |
| ^3B2g | 3 | 0.8197803 | 22.30736 | 179920.974 | 42.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3170235 | 8.62665 | 69578.608 | 94.13 |
| ^1B3g | 2 | 0.7181978 | 19.54316 | 157626.200 | 94.37 |
| ^1B3g | 3 | 0.8488917 | 23.09952 | 186310.181 | 52.70 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2690385 | 7.32091 | 59047.134 | 98.71 |
| ^3B3g | 2 | 0.6948988 | 18.90916 | 152512.649 | 98.55 |
| ^3B3g | 3 | 0.8197803 | 22.30736 | 179920.974 | 42.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3263902 | 8.88153 | 71634.358 | 97.45 |
| ^1Au | 2 | 0.3442033 | 9.36625 | 75543.894 | 96.32 |
| ^1Au | 3 | 0.9297589 | 25.30003 | 204058.491 | 88.30 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2845773 | 7.74374 | 62457.487 | 99.37 |
| ^3Au | 2 | 0.3190938 | 8.68298 | 70032.986 | 98.98 |
| ^3Au | 3 | 0.8368593 | 22.77210 | 183669.386 | 3.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6869495773
2 ^1Ag -108.6771164122
3 ^1Ag -108.5883950691
1 ^3Ag -108.7225919228
2 ^3Ag -108.6051328505
3 ^3Ag -108.5848242410
1 ^1B3u -108.8582289053
2 ^1B3u -108.6608689957
3 ^1B3u -108.5997909312
1 ^3B3u -108.9411051265
2 ^3B3u -108.6864804897
3 ^3B3u -108.6715715188
1 ^1B2u -108.8582289053
2 ^1B2u -108.6608689957
3 ^1B2u -108.5997909312
1 ^3B2u -108.9411051265
2 ^3B2u -108.6864804897
3 ^3B2u -108.6715715188
1 ^1B1g -108.5883945202
2 ^1B1g -108.5813190291
3 ^1B1g -108.5696712010
1 ^3B1g -108.6833244416
2 ^3B1g -108.6270573187
3 ^3B1g -108.6077293225
1 ^1B1u -109.0027827458
2 ^1B1u -108.7983343675
3 ^1B1u -108.6702147036
1 ^3B1u -109.1105431715
2 ^3B1u -109.0624089158
3 ^3B1u -108.7049066254
1 ^1B2g -109.0299625726
2 ^1B2g -108.6287882242
3 ^1B2g -108.4980943881
1 ^3B2g -109.0779475004
2 ^3B2g -108.6520872749
3 ^3B2g -108.5272057585
1 ^1B3g -109.0299625726
2 ^1B3g -108.6287882242
3 ^1B3g -108.4980943881
1 ^3B3g -109.0779475004
2 ^3B3g -108.6520872749
3 ^3B3g -108.5272057586
1 ^1Au -109.0205958902
2 ^1Au -109.0027827328
3 ^1Au -108.4172271355
1 ^3Au -109.0624087899
2 ^3Au -109.0278922758
3 ^3Au -108.5101267361
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3469860421
Total CC3 energy: -109.3696352112
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5788336 | 15.75086 | 127039.287 | 2.33 |
| ^1Ag | 2 | 0.6526252 | 17.75883 | 143234.667 | 0.86 |
| ^1Ag | 3 | 0.6571014 | 17.88064 | 144217.081 | 80.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6190144 | 16.84424 | 135857.963 | 98.00 |
| ^3Ag | 2 | 0.7277427 | 19.80289 | 159721.050 | 87.61 |
| ^3Ag | 3 | 0.7460490 | 20.30103 | 163738.827 | 90.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4742975 | 12.90629 | 104096.260 | 70.37 |
| ^1B3u | 2 | 0.6543068 | 17.80459 | 143603.746 | 22.72 |
| ^1B3u | 3 | 0.6731186 | 18.31649 | 147732.449 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4031426 | 10.97007 | 88479.581 | 96.56 |
| ^3B3u | 2 | 0.5759451 | 15.67226 | 126405.343 | 4.77 |
| ^3B3u | 3 | 0.6292700 | 17.12331 | 138108.804 | 10.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4742975 | 12.90629 | 104096.260 | 70.37 |
| ^1B2u | 2 | 0.6543068 | 17.80459 | 143603.746 | 22.72 |
| ^1B2u | 3 | 0.6731186 | 18.31649 | 147732.449 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4031426 | 10.97007 | 88479.581 | 96.56 |
| ^3B2u | 2 | 0.5759451 | 15.67226 | 126405.343 | 4.77 |
| ^3B2u | 3 | 0.6292700 | 17.12331 | 138108.804 | 10.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6492759 | 17.66770 | 142499.595 | 0.02 |
| ^1B1g | 2 | 0.6526245 | 17.75882 | 143234.531 | 0.46 |
| ^1B1g | 3 | 0.7174782 | 19.52357 | 157468.261 | 10.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5822037 | 15.84257 | 127778.931 | 0.87 |
| ^3B1g | 2 | 0.6222211 | 16.93150 | 136561.753 | 0.81 |
| ^3B1g | 3 | 0.6401374 | 17.41903 | 140493.922 | 3.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3381458 | 9.20142 | 74214.423 | 95.96 |
| ^1B1u | 2 | 0.5154408 | 14.02586 | 113126.189 | 96.16 |
| ^1B1u | 3 | 0.6704332 | 18.24342 | 147143.078 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2376933 | 6.46796 | 52167.651 | 99.36 |
| ^3B1u | 2 | 0.2831585 | 7.70513 | 62146.102 | 99.32 |
| ^3B1u | 3 | 0.6350048 | 17.27936 | 139367.448 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3145303 | 8.55881 | 69031.431 | 92.69 |
| ^1B2g | 2 | 0.7044006 | 19.16772 | 154598.060 | 91.64 |
| ^1B2g | 3 | 0.7792100 | 21.20338 | 171016.824 | 29.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2671219 | 7.26876 | 58626.473 | 98.44 |
| ^3B2g | 2 | 0.6826923 | 18.57700 | 149833.632 | 97.51 |
| ^3B2g | 3 | 0.7272740 | 19.79013 | 159618.187 | 17.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3145303 | 8.55881 | 69031.431 | 92.69 |
| ^1B3g | 2 | 0.7044006 | 19.16772 | 154598.060 | 91.64 |
| ^1B3g | 3 | 0.7792100 | 21.20338 | 171016.824 | 29.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2671219 | 7.26876 | 58626.473 | 98.44 |
| ^3B3g | 2 | 0.6826923 | 18.57700 | 149833.632 | 97.51 |
| ^3B3g | 3 | 0.7272740 | 19.79013 | 159618.187 | 17.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3219030 | 8.75942 | 70649.532 | 97.39 |
| ^1Au | 2 | 0.3381469 | 9.20144 | 74214.659 | 95.96 |
| ^1Au | 3 | 0.9121263 | 24.82022 | 200188.589 | 80.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2831503 | 7.70491 | 62144.314 | 99.32 |
| ^3Au | 2 | 0.3134477 | 8.52935 | 68793.821 | 98.83 |
| ^3Au | 3 | 0.7351278 | 20.00384 | 161341.896 | 2.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7908016257
2 ^1Ag -108.7170100446
3 ^1Ag -108.7125338368
1 ^3Ag -108.7506207796
2 ^3Ag -108.6418925552
3 ^3Ag -108.6235862131
1 ^1B3u -108.8953377489
2 ^1B3u -108.7153283955
3 ^1B3u -108.6965166413
1 ^3B3u -108.9664925723
2 ^3B3u -108.7936900861
3 ^3B3u -108.7403651919
1 ^1B2u -108.8953377489
2 ^1B2u -108.7153283955
3 ^1B2u -108.6965166413
1 ^3B2u -108.9664925723
2 ^3B2u -108.7936900861
3 ^3B2u -108.7403651919
1 ^1B1g -108.7203592781
2 ^1B1g -108.7170106613
3 ^1B1g -108.6521570145
1 ^3B1g -108.7874315597
2 ^3B1g -108.7474140754
3 ^3B1g -108.7294977938
1 ^1B1u -109.0314894159
2 ^1B1u -108.8541943628
3 ^1B1u -108.6992020130
1 ^3B1u -109.1319419004
2 ^3B1u -109.0864767351
3 ^3B1u -108.7346303886
1 ^1B2g -109.0551048652
2 ^1B2g -108.6652346145
3 ^1B2g -108.5904252191
1 ^3B2g -109.1025133415
2 ^3B2g -108.6869429463
3 ^3B2g -108.6423612310
1 ^1B3g -109.0551048652
2 ^1B3g -108.6652346145
3 ^1B3g -108.5904252191
1 ^3B3g -109.1025133415
2 ^3B3g -108.6869429463
3 ^3B3g -108.6423612310
1 ^1Au -109.0477322569
2 ^1Au -109.0314883420
3 ^1Au -108.4575088756
1 ^3Au -109.0864848785
2 ^3Au -109.0561874951
3 ^3Au -108.6345074353
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8180.647 1738.842
Date and time (Linux) : Wed Oct 9 09:55:33 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 16 minutes 21 seconds
Total wall time used in DALTON: 28 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 09:55:33 2019
Host name : nazare073.cluster
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