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BSE-PES/Data/diatomics/N2/TZ/n2_n2-33.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 08:37:01 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
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
*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 3.300
*******************************************************************
*********** 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 1.65000000 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 1.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
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: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.351261 0.000000 1.000000 0.000000
IC 21.351261 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23669.75 MHz ( 0.789538 cm-1)
@ Nuclear repulsion energy : 14.848484848485 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.10 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
-15.668557 -1.133329 -0.547862
Huckel EHT eigenvalues for symmetry : 2
-0.565228
Huckel EHT eigenvalues for symmetry : 3
-0.565228
Huckel EHT eigenvalues for symmetry : 5
-15.669023 -0.884618 -0.374211
Huckel EHT eigenvalues for symmetry : 6
-0.452172
Huckel EHT eigenvalues for symmetry : 7
-0.452172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:37:01 2019
Host name : nazare079.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
-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 -108.419049478 1.38D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009201
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.510704948 2.30D-01 -9.17D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012417
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.513975812 5.73D-02 -3.27D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011694
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.514355449 1.16D-02 -3.80D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011306
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.514372854 1.57D-03 -1.74D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011270
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.514373146 4.10D-04 -2.93D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011252
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.514373161 5.66D-05 -1.45D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011257
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.514373161 6.89D-06 -4.00D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011257
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.514373161 6.30D-07 -5.73D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.514373161378 6.30D-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 -15.81439435 -1.15308536 -0.53366470 0.38436514 0.61766750
1.12988455 1.47714038 1.78335062 2.64544853 3.84390236
4.03421464 4.71054986 5.15944741 5.82777298 8.03546810
11.53728741
2 B3u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818
4.15079817 4.78827749 5.46542502
3 B2u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818
4.15079817 4.78827749 5.46542502
4 B1g 1.12988455 4.03421464 4.71054986
5 B1u -15.81394250 -0.94026755 0.12593367 0.48334602 0.76785439
1.32054171 1.88073667 1.95210627 3.48507453 4.31094739
4.81912762 4.88532904 5.57887989 7.33176743 8.71438995
11.77396531
6 B2g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969
4.56021701 5.23438246 5.68541111
7 B3g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969
4.56021701 5.23438246 5.68541111
8 Au 1.32054171 4.31094739 4.81912762
E(LUMO) : -0.05291295 au (symmetry 6)
- E(HOMO) : -0.44264228 au (symmetry 3)
------------------------------------------
gap : 0.38972934 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.154 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.514373161378
@ Nuclear repulsion: 14.848484848485
@ Electronic energy: -123.362858009863
@ Final gradient norm: 0.000000630069
Date and time (Linux) : Wed Oct 9 08:37:01 2019
Host name : nazare079.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 0.7048 -0.0042 0.0031 -0.0226 -0.0108 0.0000 0.0191
2 N :s -0.0100 0.6661 0.1745 0.2392 -0.0378 0.0000 0.1958
3 N :s 0.0025 0.0081 -0.0002 0.5753 -0.0962 -0.0000 0.1711
4 N :s 0.0005 -0.0553 0.0773 -2.3265 0.1520 -0.0000 -0.5804
5 N :pz -0.0026 -0.0848 0.6437 0.0610 -0.0032 -0.0000 -0.1517
6 N :pz 0.0017 -0.0122 0.0009 0.0809 1.2146 0.0000 -0.5558
7 N :pz 0.0006 0.0110 -0.0073 -0.1424 -1.0034 0.0000 0.4760
8 N :dxx 0.0008 -0.0002 0.0016 0.0641 -0.0065 0.0083 0.0228
9 N :dyy 0.0008 -0.0002 0.0016 0.0641 -0.0065 -0.0083 0.0228
10 N :dzz 0.0008 0.0031 -0.0047 0.0644 -0.0150 0.0000 0.0005
11 N :dxx 0.0014 -0.0010 0.0002 0.4142 -0.0467 -0.3443 0.3259
12 N :dyy 0.0014 -0.0010 0.0002 0.4142 -0.0467 0.3443 0.3259
13 N :dzz 0.0015 0.0098 -0.0199 0.4280 -0.1354 -0.0000 -0.2614
14 N :fxxz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 0.0064 0.0436
15 N :fyyz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 -0.0064 0.0436
16 N :fzzz -0.0000 -0.0002 0.0008 -0.0039 -0.0831 -0.0000 0.0294
Orbital 8 9 10 11 12 13
1 N :s -0.5534 0.0498 0.2701 -0.0000 -0.0000 -0.1216
2 N :s -2.7419 0.1208 0.8740 -0.0000 -0.0000 -0.3530
3 N :s 0.9493 0.0014 -0.3536 0.0000 0.0000 0.2544
4 N :s -1.0274 -0.0551 -0.1337 0.0000 0.0000 -0.1285
5 N :pz -0.0304 3.1496 -0.3969 0.0000 0.0000 0.5965
6 N :pz 0.1310 -4.7479 1.4117 -0.0000 -0.0000 -2.6573
7 N :pz 0.0402 -0.2523 -0.1193 0.0000 0.0000 0.2660
8 N :dxx 0.1331 -0.0074 -0.1204 -0.0302 -0.4100 -0.1914
9 N :dyy 0.1331 -0.0074 -0.1204 0.0302 0.4100 -0.1914
10 N :dzz 0.1397 0.0000 0.0465 -0.0000 0.0000 0.4688
11 N :dxx 0.8382 0.0794 -0.0803 -0.0058 0.1966 0.2510
12 N :dyy 0.8382 0.0794 -0.0803 0.0058 -0.1966 0.2510
13 N :dzz 0.7383 -0.0941 -0.1619 -0.0000 0.0000 -0.1837
14 N :fxxz -0.0198 0.3095 0.0817 -0.3474 0.0330 0.3009
15 N :fyyz -0.0198 0.3095 0.0817 0.3474 -0.0330 0.3009
16 N :fzzz -0.0027 0.3207 -0.3307 0.0000 0.0000 0.3550
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092
2 N :px -0.0323 -1.0966 -0.0989 4.7686 0.5343 0.0000 -0.3334
3 N :px 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222
4 N :dxz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241
5 N :dxz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778
6 N :fxxx 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406
7 N :fxyy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406
8 N :fxzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213
Orbital 8
1 N :px -0.8602
2 N :px 4.8772
3 N :px -0.2490
4 N :dxz 0.0312
5 N :dxz 0.0150
6 N :fxxx -0.6840
7 N :fxyy -0.6840
8 N :fxzz -0.7227
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092
2 N :py -0.0323 -1.0966 -0.0989 4.7686 0.5343 -0.0000 -0.3334
3 N :py 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222
4 N :dyz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241
5 N :dyz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778
6 N :fxxy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406
7 N :fyyy 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406
8 N :fyzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213
Orbital 8
1 N :py -0.8602
2 N :py 4.8772
3 N :py -0.2490
4 N :dyz 0.0312
5 N :dyz 0.0150
6 N :fxxy -0.6840
7 N :fyyy -0.6840
8 N :fyzz -0.7227
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0166 0.0605 0.8201
2 N :dxy 0.6885 0.0117 -0.3931
3 N :fxyz -0.0128 0.6948 -0.0661
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0004 0.0107 0.0356 -0.1550 -0.0000 0.4026
2 N :s -0.0106 0.7273 -0.2595 -0.0479 -0.7259 -0.0000 2.0983
3 N :s 0.0028 0.0161 -0.0422 -0.4825 -0.6290 -0.0000 -1.1237
4 N :s -0.0007 -0.0310 -0.2383 1.9310 5.4619 0.0000 3.8591
5 N :pz -0.0033 0.1490 0.7317 -0.3455 0.1164 -0.0000 0.1628
6 N :pz 0.0035 -0.0086 -0.1165 -0.4112 0.7027 0.0000 -0.1198
7 N :pz 0.0016 -0.0125 0.4443 0.6847 -2.5398 -0.0000 -1.2548
8 N :dxx 0.0008 0.0021 -0.0086 -0.0569 -0.0458 0.0044 -0.1407
9 N :dyy 0.0008 0.0021 -0.0086 -0.0569 -0.0458 -0.0044 -0.1407
10 N :dzz 0.0009 0.0001 0.0009 -0.0468 -0.0690 0.0000 -0.1346
11 N :dxx 0.0017 0.0046 -0.0252 -0.3280 -0.5281 -0.3703 -1.1090
12 N :dyy 0.0017 0.0046 -0.0252 -0.3280 -0.5281 0.3703 -1.1090
13 N :dzz 0.0012 0.0013 -0.0201 -0.4383 -0.4619 -0.0000 -0.7112
14 N :fxxz -0.0002 0.0004 0.0082 0.0220 -0.0402 -0.0052 0.0089
15 N :fyyz -0.0002 0.0004 0.0082 0.0220 -0.0402 0.0052 0.0089
16 N :fzzz -0.0001 0.0006 0.0074 0.0321 -0.0422 -0.0000 0.0199
Orbital 8 9 10 11 12
1 N :s -0.3621 -0.0141 0.0000 -0.0000 -0.0645
2 N :s -1.5263 -0.2222 0.0000 -0.0000 -0.2849
3 N :s 0.1388 0.0996 0.0000 0.0000 0.2879
4 N :s 2.7972 -0.4414 -0.0000 0.0000 -1.5592
5 N :pz -0.9705 2.7818 0.0000 0.0000 0.3315
6 N :pz 1.0577 -4.2171 -0.0000 -0.0000 -0.2590
7 N :pz -1.5402 -0.5728 0.0000 -0.0000 0.6646
8 N :dxx 0.0450 -0.0085 -0.0771 -0.4104 -0.1819
9 N :dyy 0.0450 -0.0085 0.0771 0.4104 -0.1819
10 N :dzz 0.0199 0.0211 -0.0000 -0.0000 0.4870
11 N :dxx -0.1775 0.0957 0.0203 0.2279 0.3606
12 N :dyy -0.1775 0.0957 -0.0203 -0.2279 0.3606
13 N :dzz 0.8126 0.5477 0.0000 0.0000 -0.1205
14 N :fxxz -0.0696 0.1218 0.3512 -0.0752 0.0999
15 N :fyyz -0.0696 0.1218 -0.3512 0.0752 0.0999
16 N :fzzz -0.0742 0.2978 0.0000 0.0000 -0.0822
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465
2 N :px -0.0820 -1.1151 0.3528 4.9172 0.0000 -0.0712 1.0096
3 N :px 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355
4 N :dxz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946
5 N :dxz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441
6 N :fxxx 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863
7 N :fxyy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863
8 N :fxzz 0.0044 0.0781 -0.0033 -0.3611 -0.0000 0.3997 -0.4584
Orbital 8
1 N :px -1.2797
2 N :px 5.5602
3 N :px -0.2822
4 N :dxz 0.1359
5 N :dxz -0.2117
6 N :fxxx -0.7704
7 N :fxyy -0.7704
8 N :fxzz -0.5735
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465
2 N :py -0.0820 -1.1151 0.3528 4.9172 -0.0000 -0.0712 1.0096
3 N :py 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355
4 N :dyz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946
5 N :dyz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441
6 N :fxxy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863
7 N :fyyy 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863
8 N :fyzz 0.0044 0.0781 -0.0033 -0.3611 0.0000 0.3997 -0.4584
Orbital 8
1 N :py -1.2797
2 N :py 5.5602
3 N :py -0.2822
4 N :dyz 0.1359
5 N :dyz -0.2117
6 N :fxxy -0.7704
7 N :fyyy -0.7704
8 N :fyzz -0.5735
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0088 -0.1543 0.8208
2 N :dxy 0.7406 0.0407 -0.4559
3 N :fxyz 0.0104 0.7023 0.1503
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:37:01 2019
Host name : nazare079.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.2311303370695583
Iter. 1: Coupled cluster CC2 energy : -109.2261223175455314
Iter. 2: Coupled cluster CC2 energy : -109.2808341807981520
Iter. 3: Coupled cluster CC2 energy : -109.3017789823312143
Iter. 4: Coupled cluster CC2 energy : -109.3027968308011708
Iter. 5: Coupled cluster CC2 energy : -109.3031227895040018
Iter. 6: Coupled cluster CC2 energy : -109.3030658573669598
Iter. 7: Coupled cluster CC2 energy : -109.3030788303018426
Iter. 8: Coupled cluster CC2 energy : -109.3030867979653777
Iter. 9: Coupled cluster CC2 energy : -109.3030840857943389
Iter. 10: Coupled cluster CC2 energy : -109.3030848972861264
Iter. 11: Coupled cluster CC2 energy : -109.3030846024693830
Iter. 12: Coupled cluster CC2 energy : -109.3030846156556777
Iter. 13: Coupled cluster CC2 energy : -109.3030846144173580
CC2 energy converged to within 0.10D-07 is -109.303084614417
Final 2-norm of the CC vector function: 8.63831900D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5143731614
Total MP2 energy: -109.2311303371
Total CC2 energy: -109.3030846144
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5668043421 15.4235307253
2 0.6247034893 16.9990466642
3 0.6510361887 17.7155958645
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.736280272296341
@@ 1 2 -108.678381125133882
@@ 1 3 -108.652048425746045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4060 %
Double Excitation Contribution : 21.5940 %
||T1||/||T2|| : 1.9055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.865076 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.115980 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.129322 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.141173 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.215019 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.141173 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.215019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.177094
Printed all double excitations greater than 0.092939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1929 %
Double Excitation Contribution : 19.8071 %
||T1||/||T2|| : 2.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.803105 |
| 2 2 | 1 1 | 40 | | -0.227999 |
| 3 3 | 1 1 | 47 | | -0.227998 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.152566 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.261279 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.101456 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.152567 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.101454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.179101
Printed all double excitations greater than 0.089010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3522 %
Double Excitation Contribution : 38.6478 %
||T1||/||T2|| : 1.2599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.591337 |
| 2 2 | 1 1 | 40 | | 0.314803 |
| 3 3 | 1 1 | 47 | | 0.314804 |
| 5 5 | 2 2 | 69 | | -0.166352 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.251689 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.430371 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.251688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.156655
Printed all double excitations greater than 0.124335
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5198640901 14.1462214939
2 0.6159829638 16.7617490943
3 0.6784008964 18.4602274416
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.783220524272863
@@ 1 2 -108.687101650635782
@@ 1 3 -108.624683717969930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9664 %
Double Excitation Contribution (+/-): 1.9874 % / 4.0463 %
||T1||/||T2|| : 3.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.938010 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (+) 7536 | 0.049220 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.072970 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.075320 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.095762 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (+) 7908 | 0.049220 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.072970 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.075320 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.095762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.193873
Printed all double excitations greater than 0.049127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3019 %
Double Excitation Contribution (+/-): 1.6004 % / 2.0977 %
||T1||/||T2|| : 5.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.931796 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.038952 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | 0.042148 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | 0.042148 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.050574 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.049770 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.050574 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.049770 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.045055 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.049138 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.055874 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.055874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2921 %
Double Excitation Contribution (+/-): 21.0657 % / 1.6421 %
||T1||/||T2|| : 1.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.234411 |
| 2 2 | 1 1 | 40 | | -0.580307 |
| 3 3 | 1 1 | 47 | | -0.580307 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.443483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.175832
Printed all double excitations greater than 0.095306
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4513374334 12.2815163075
2 0.6696420747 18.2218877786
3 0.7292945164 19.8451132873
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851747181057036
@@ 2 2 -108.633442539689170
@@ 2 3 -108.573790098043318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6880 %
Double Excitation Contribution : 27.3120 %
||T1||/||T2|| : 1.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.823620 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.146827 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.288112 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.240023 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.193687 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.146209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.170514
Printed all double excitations greater than 0.104522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0725 %
Double Excitation Contribution : 6.9275 %
||T1||/||T2|| : 3.6654
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 | 22 | | 0.962716 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.061982 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | 0.053719 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.115436 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.079586 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.124637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.192948
Printed all double excitations greater than 0.052640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9939 %
Double Excitation Contribution : 19.0061 %
||T1||/||T2|| : 2.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.822588 |
| 6 5 | 1 2 | 46 | | -0.336963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.230992 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.203912 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | -0.123340 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.098968 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.106581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.179993
Printed all double excitations greater than 0.087192
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4044147454 11.0046850159
2 0.6491190642 17.6634282547
3 0.7076341749 19.2557054126
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.898669869066737
@@ 2 2 -108.653965550190122
@@ 2 3 -108.595450439544265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4872 %
Double Excitation Contribution (+/-): 1.6350 % / 4.8777 %
||T1||/||T2|| : 3.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.953231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (+) 6553 | -0.053294 |
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | 0.078989 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.091657 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.088768 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.111289 |
| 8 5 3 1 | 3 13 1 1 | 41 13 | (-) 6531 | 0.056035 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | 0.054708 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.070003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193378
Printed all double excitations greater than 0.051040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7702 %
Double Excitation Contribution (+/-): 0.7137 % / 1.5162 %
||T1||/||T2|| : 6.6217
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 | 22 | | 0.974162 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.049940 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.054508 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | 0.035287 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | -0.037425 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.050013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4976 %
Double Excitation Contribution (+/-): 2.6748 % / 7.8276 %
||T1||/||T2|| : 2.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.877492 |
| 6 5 | 1 2 | 46 | | 0.265136 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.193233 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.137005 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.138286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189206
Printed all double excitations greater than 0.064815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4513385649 12.2815470975
2 0.6696417120 18.2218779077
3 0.7292936952 19.8450909417
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851746049544374
@@ 3 2 -108.633442902437849
@@ 3 3 -108.573790919227250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6877 %
Double Excitation Contribution : 27.3123 %
||T1||/||T2|| : 1.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.823618 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.193687 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.240018 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.288125 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.146823 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.146210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.170514
Printed all double excitations greater than 0.104522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0724 %
Double Excitation Contribution : 6.9276 %
||T1||/||T2|| : 3.6654
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 | 25 | | 0.962716 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.061984 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | 0.053719 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.079595 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.115437 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.124638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.192948
Printed all double excitations greater than 0.052641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9942 %
Double Excitation Contribution : 19.0058 %
||T1||/||T2|| : 2.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.822586 |
| 7 5 | 1 2 | 46 | | 0.336971 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.098970 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.203909 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.230979 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.106576 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.123335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.179994
Printed all double excitations greater than 0.087191
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4044147480 11.0046850882
2 0.6491173440 17.6633814447
3 0.7076342823 19.2557083369
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.898669866411907
@@ 3 2 -108.653967270427444
@@ 3 3 -108.595450332078713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4873 %
Double Excitation Contribution (+/-): 1.6350 % / 4.8777 %
||T1||/||T2|| : 3.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.953232 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.054705 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.111288 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.091653 |
| 5 5 3 1 | 14 13 1 1 | 41 13 | (-) 6531 | -0.056035 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.078984 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.070011 |
| 8 6 1 1 | 2 1 3 3 | 8 17 | (+) 10954 | -0.053293 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.088767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193378
Printed all double excitations greater than 0.051040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7698 %
Double Excitation Contribution (+/-): 0.7138 % / 1.5164 %
||T1||/||T2|| : 6.6211
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 | 25 | | 0.974160 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | 0.035293 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | -0.037431 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.054515 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.050020 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.049947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4979 %
Double Excitation Contribution (+/-): 2.6751 % / 7.8269 %
||T1||/||T2|| : 2.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.877497 |
| 7 5 | 1 2 | 46 | | 0.265146 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.138274 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.193229 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.137018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189207
Printed all double excitations greater than 0.064814
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.6726590586 18.3039840860
2 0.6813581758 18.5406991056
3 0.7788895167 21.1946618966
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.630425555813517
@@ 4 2 -108.621726438643577
@@ 4 3 -108.524195097697913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6906 %
Double Excitation Contribution : 64.3094 %
||T1||/||T2|| : 0.7450
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 | 17 | | 0.413254 |
| 3 2 | 1 1 | 10 | | 0.413264 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.413304 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.358121 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.413295 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.358112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.119483
Printed all double excitations greater than 0.160386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4544 %
Double Excitation Contribution : 64.5456 %
||T1||/||T2|| : 0.7411
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 | 17 | | -0.411826 |
| 3 2 | 1 1 | 10 | | 0.411814 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.388121 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.388122 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.388134 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.388134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.119087
Printed all double excitations greater than 0.160680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0153 %
Double Excitation Contribution : 99.9847 %
||T1||/||T2|| : 0.0124
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 | 21 | | -0.008743 |
| 3 2 | 5 1 | 14 | | 0.008743 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499971 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499941 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499964 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002473
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.6802499030 18.5105414702
2 0.6814422459 18.5429867699
3 0.7793201266 21.2063793868
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.622834711386872
@@ 4 2 -108.621642368522330
@@ 4 3 -108.523764487843550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0313 %
Double Excitation Contribution (+/-): 0.9662 % / 31.0025 %
||T1||/||T2|| : 1.4588
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 | 17 | | 0.570585 |
| 3 2 | 1 1 | 10 | | -0.570575 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.307185 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.224181 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.307190 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.224185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.164962
Printed all double excitations greater than 0.113082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2129 %
Double Excitation Contribution (+/-): 0.9986 % / 27.7885 %
||T1||/||T2|| : 1.5728
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 | 17 | | 0.584384 |
| 3 2 | 1 1 | 10 | | 0.584425 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.274583 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.231304 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.274561 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.231288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.168776
Printed all double excitations greater than 0.107307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0169 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9831 %
||T1||/||T2|| : 0.0130
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 | 21 | | 0.008069 |
| 3 2 | 5 1 | 14 | | 0.008069 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.459286 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.537595 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.459253 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.537555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002599
Printed all double excitations greater than 0.199983
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034460362 8.2571866792
2 0.3461135046 9.4182275541
3 0.4468797021 12.1602152687
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.999638578175265
@@ 5 2 -108.956971109809189
@@ 5 3 -108.856204912346001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5093 %
Double Excitation Contribution : 3.4907 %
||T1||/||T2|| : 5.2581
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 | 43 | | 0.691364 |
| 7 3 | 1 1 | 51 | | -0.691364 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | -0.037677 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.049949 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.037677 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.049949 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051245 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.051245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1446 %
Double Excitation Contribution : 4.8554 %
||T1||/||T2|| : 4.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.695493 |
| 6 2 | 1 1 | 43 | | -0.473276 |
| 7 3 | 1 1 | 51 | | -0.473276 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.075211 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.075584 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.075584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195084
Printed all double excitations greater than 0.044070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6733 %
Double Excitation Contribution : 7.3267 %
||T1||/||T2|| : 3.5565
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 | | 0.219176 |
| 5 1 | 1 3 | 29 | | 0.889200 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.120914 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.115321 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.115321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054136
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732610092 4.7146718897
2 0.2252787417 6.1301463934
3 0.3233317308 8.7983039542
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.129823605225170
@@ 5 2 -109.077805872766589
@@ 5 3 -108.979752883613031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2106 %
Double Excitation Contribution (+/-): 0.2790 % / 0.5104 %
||T1||/||T2|| : 11.2104
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 | 43 | | 0.688060 |
| 7 3 | 1 1 | 51 | | 0.688060 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.019957 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.018096 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.019957 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.018096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1726 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6154 %
||T1||/||T2|| : 10.9480
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 | 43 | | 0.698051 |
| 7 3 | 1 1 | 51 | | -0.698051 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.020677 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.020896 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.020677 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.020896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4717 %
Double Excitation Contribution (+/-): 0.5004 % / 1.0280 %
||T1||/||T2|| : 8.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.963584 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043609 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043609 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036123 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024725
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2590954679 7.0503463227
2 0.4086353682 11.1195340063
3 0.6301414958 17.1470223480
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.043989146566844
@@ 6 2 -108.894449246202498
@@ 6 3 -108.672943118650082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2737 %
Double Excitation Contribution : 6.7263 %
||T1||/||T2|| : 3.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.951984 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.093474 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130301 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.108659 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.056159 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.052984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193157
Printed all double excitations greater than 0.051870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8001 %
Double Excitation Contribution : 3.1999 %
||T1||/||T2|| : 5.5001
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 | 25 | | 0.972065 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.037410 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | 1509 | 0.036963 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.041554 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | 0.044858 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | 2675 | 0.039090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4895 %
Double Excitation Contribution : 21.5105 %
||T1||/||T2|| : 1.9102
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 | | -0.816846 |
| 6 1 | 1 3 | 17 | | 0.261242 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.127195 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.306110 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.218233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.177189
Printed all double excitations greater than 0.092759
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2241732202 6.1000636254
2 0.3653394853 9.9413931027
3 0.6199578049 16.8699100230
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.078911394182697
@@ 6 2 -108.937745129075608
@@ 6 3 -108.683126809519194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1405 %
Double Excitation Contribution (+/-): 0.5759 % / 1.2836 %
||T1||/||T2|| : 7.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.972525 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.035603 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.034635 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041069 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052585 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.032246 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.2242 % / 0.7033 %
||T1||/||T2|| : 10.3351
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 | 25 | | 0.976658 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008777 |
| 5 2 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.004803 |
| 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.004792 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008564 |
| 5 2 1 1 | 11 3 1 2 | 11 10 | (-) 767 | -0.004092 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004683 |
| 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.004495 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008564 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004759 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.017401 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004402 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.008623 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013673 |
| 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.005512 |
| 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.007320 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | -0.007508 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.005298 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.004046 |
| 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.011103 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | 0.016255 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.006688 |
| 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.009048 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004005 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 1772 | 0.004316 |
| 5 1 1 2 | 12 1 1 1 | 12 22 | (-) 1776 | 0.003916 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.018026 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.005225 |
| 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.006142 |
| 5 1 1 2 | 8 7 3 1 | 36 28 | (-) 2304 | -0.004117 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004771 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004060 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007426 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.013025 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.006230 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.006445 |
| 5 1 1 2 | 12 12 3 1 | 40 33 | (+) 2728 | -0.004002 |
| 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | -0.005493 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004781 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.005133 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005336 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006475 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008151 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | 0.004189 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.011295 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | 0.017577 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | -0.007270 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.009874 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005603 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | 0.004491 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.011839 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.011542 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | 0.016929 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.019225 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | -0.007126 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | -0.007909 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.009918 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.010104 |
| 5 6 1 5 | 6 1 1 2 | 6 46 | (-) 3786 | -0.003946 |
| 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | 0.004339 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.015017 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.004801 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | -0.004584 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | -0.004803 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008301 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | 0.006376 |
| 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004887 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.005334 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004656 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.005342 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.005247 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005089 |
| 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003896 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.006846 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004566 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005297 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.004455 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.005405 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006386 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.007639 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004972 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.010649 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.005203 |
| 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | -0.015641 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | 0.006009 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.007337 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008042 |
| 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | -0.004147 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005385 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.006511 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004422 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008746 |
| 5 2 2 2 | 2 4 1 1 | 26 43 | (-) 6788 | 0.004180 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006655 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006655 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004655 |
| 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.005662 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005089 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005275 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.005661 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.006825 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.003967 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.008155 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005446 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004189 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.005927 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004170 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005024 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.009111 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004957 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.008358 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.003852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1547 %
Double Excitation Contribution (+/-): 0.9437 % / 3.9016 %
||T1||/||T2|| : 4.4315
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 | | -0.928816 |
| 6 1 | 1 3 | 17 | | 0.222859 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.074844 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.069754 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.118801 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.067810 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044024
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2590954679 7.0503463227
2 0.4086353682 11.1195340063
3 0.6301414958 17.1470223480
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.043989146566830
@@ 7 2 -108.894449246202498
@@ 7 3 -108.672943118650082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2737 %
Double Excitation Contribution : 6.7263 %
||T1||/||T2|| : 3.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.951984 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.093474 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.108659 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130301 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.052984 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.056159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193157
Printed all double excitations greater than 0.051870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8001 %
Double Excitation Contribution : 3.1999 %
||T1||/||T2|| : 5.5001
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 | 28 | | 0.972065 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.037410 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | 1512 | 0.036963 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.041554 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | 2254 | 0.039090 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | 0.044858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4895 %
Double Excitation Contribution : 21.5105 %
||T1||/||T2|| : 1.9102
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 | | -0.816846 |
| 7 1 | 1 3 | 17 | | 0.261242 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.127195 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.218233 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.306110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.177189
Printed all double excitations greater than 0.092759
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2241732202 6.1000636254
2 0.3653394853 9.9413931027
3 0.6199578049 16.8699100230
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.078911394182697
@@ 7 2 -108.937745129075608
@@ 7 3 -108.683126809519194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1405 %
Double Excitation Contribution (+/-): 0.5759 % / 1.2836 %
||T1||/||T2|| : 7.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.972525 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.035603 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.034635 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041294 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052585 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041069 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.032246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.2242 % / 0.7033 %
||T1||/||T2|| : 10.3351
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 | 28 | | 0.976658 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008777 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008564 |
| 5 3 1 1 | 11 3 1 2 | 11 10 | (-) 767 | -0.004803 |
| 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004792 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008564 |
| 5 3 1 1 | 14 3 1 2 | 14 10 | (-) 770 | -0.004092 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004683 |
| 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.004495 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004759 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.017401 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004402 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | -0.006688 |
| 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.009048 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.008623 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013673 |
| 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.005512 |
| 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.007320 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | -0.007508 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.005298 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.004046 |
| 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.011103 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | 0.016255 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004005 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 1775 | 0.004316 |
| 5 4 1 2 | 1 1 2 1 | 15 22 | (-) 1779 | 0.003916 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.008358 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.013025 |
| 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.006445 |
| 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | -0.005493 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.005133 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.018026 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.005225 |
| 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.006142 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004060 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007426 |
| 6 1 2 3 | 1 9 1 1 | 43 33 | (-) 2731 | -0.004117 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004771 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005336 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | 0.004491 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.011542 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.019225 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | -0.007909 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.010104 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006475 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | 0.004189 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.011295 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | 0.017577 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | -0.007270 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.009874 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008151 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005603 |
| 5 7 1 5 | 9 1 1 2 | 9 46 | (-) 3789 | -0.003946 |
| 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | 0.004339 |
| 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.005662 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005089 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005275 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.015017 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004656 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.005334 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004972 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006655 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.010649 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.005342 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.005247 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005089 |
| 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003896 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.005203 |
| 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | -0.015641 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | 0.006009 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.007337 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004566 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005297 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.004455 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.005405 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006386 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008042 |
| 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | -0.004147 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.005661 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.006511 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006655 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.004801 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | -0.004584 |
| 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004887 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | -0.004803 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008301 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005385 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.006846 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | 0.006376 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.006825 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.007639 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008746 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004422 |
| 3 3 5 3 | 1 1 2 1 | 49 47 | (-) 8626 | 0.004180 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004655 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004110 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.005927 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004170 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004189 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.009111 |
| 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.006230 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005024 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.011839 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004957 |
| 6 1 3 2 | 1 11 1 1 | 18 32 | (+) 11481 | 0.004002 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004781 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.003967 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | -0.016929 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | 0.007126 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.009918 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005446 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.008155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.003852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1547 %
Double Excitation Contribution (+/-): 0.9437 % / 3.9016 %
||T1||/||T2|| : 4.4315
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 | | -0.928816 |
| 7 1 | 1 3 | 17 | | 0.222859 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.074844 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.067810 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.118801 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.069754 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044024
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2706362707 7.3643875436
2 0.3034463285 8.2571946318
3 0.8739587006 23.7816259869
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.032448343702058
@@ 8 2 -108.999638285920199
@@ 8 3 -108.429125913773447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1357 %
Double Excitation Contribution : 2.8643 %
||T1||/||T2|| : 5.8234
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 | 18 | | -0.692677 |
| 7 2 | 1 1 | 10 | | 0.692677 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.044755 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.041040 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.041036 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.044759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5094 %
Double Excitation Contribution : 3.4906 %
||T1||/||T2|| : 5.2582
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 | 18 | | 0.691364 |
| 7 2 | 1 1 | 10 | | 0.691364 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.040321 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.047297 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.047294 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.040327 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.051241 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2746 %
Double Excitation Contribution : 11.7254 %
||T1||/||T2|| : 2.7438
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 | 19 | | 0.659531 |
| 7 2 | 2 1 | 11 | | 0.659607 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.115744 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.134336 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.134352 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.115721 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.069312 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.069319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.187909
Printed all double excitations greater than 0.068485
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2252767191 6.1300913583
2 0.2665344767 7.2527720510
3 0.8715725227 23.7166947831
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.077807895269004
@@ 8 2 -109.036550137706016
@@ 8 3 -108.431512091677249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1725 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6155 %
||T1||/||T2|| : 10.9474
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 | 18 | | 0.698049 |
| 7 2 | 1 1 | 10 | | 0.698054 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.019112 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022466 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.022464 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.019113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9156 %
Double Excitation Contribution (+/-): 0.2515 % / 0.8329 %
||T1||/||T2|| : 9.5508
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 | 18 | | -0.698849 |
| 7 2 | 1 1 | 10 | | 0.698857 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.026019 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.026015 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.025336 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.025336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7589 %
Double Excitation Contribution (+/-): 0.6980 % / 2.5431 %
||T1||/||T2|| : 5.4638
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 | 19 | | 0.688456 |
| 7 2 | 2 1 | 11 | | 0.688426 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.052518 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.062013 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.062012 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.052519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036006
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3030846144173580
Iter. 1: Coupled cluster CCSD energy : -108.8079050230634408
Iter. 2: Coupled cluster CCSD energy : -109.0390071114119479
Iter. 3: Coupled cluster CCSD energy : -109.0446324781550658
Iter. 4: Coupled cluster CCSD energy : -109.0561503920479396
Iter. 5: Coupled cluster CCSD energy : -109.0633947197857765
Iter. 6: Coupled cluster CCSD energy : -109.0664584097556684
Iter. 7: Coupled cluster CCSD energy : -109.0672146452546087
Iter. 8: Coupled cluster CCSD energy : -109.0675646261235698
Iter. 9: Coupled cluster CCSD energy : -109.0676349771189138
Iter. 10: Coupled cluster CCSD energy : -109.0675824079422966
Iter. 11: Coupled cluster CCSD energy : -109.0676054703679227
Iter. 12: Coupled cluster CCSD energy : -109.0676023987595471
Iter. 13: Coupled cluster CCSD energy : -109.0676016661575147
Iter. 14: Coupled cluster CCSD energy : -109.0676012300443745
Iter. 15: Coupled cluster CCSD energy : -109.0676011179834859
Iter. 16: Coupled cluster CCSD energy : -109.0676010263711504
Iter. 17: Coupled cluster CCSD energy : -109.0676009063440404
Iter. 18: Coupled cluster CCSD energy : -109.0676009821035848
Iter. 19: Coupled cluster CCSD energy : -109.0676009239331847
Iter. 20: Coupled cluster CCSD energy : -109.0676009121740719
Iter. 21: Coupled cluster CCSD energy : -109.0676009093933772
CCSD energy converged to within 0.10D-07 is -109.067600909393
Final 2-norm of the CC vector function: 1.08548116D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.3030846144
Total CCSD energy: -109.0676009094
+--------------------------------------------+
! 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: 13845
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 0.2129020088 5.7933583600
2 0.2788794714 7.5886964447
3 0.3426083671 9.3228479118
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.854698900614352
@@ 1 2 -108.788721437988087
@@ 1 3 -108.724992542251414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9245 %
Double Excitation Contribution : 99.0755 %
||T1||/||T2|| : 0.0966
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 | 40 | | -0.061610 |
| 2 2 | 2 1 | 41 | | 0.020242 |
| 3 3 | 1 1 | 47 | | -0.061611 |
| 3 3 | 2 1 | 48 | | 0.020242 |
| 5 5 | 1 2 | 68 | | 0.020818 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402207 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.210982 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402206 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.721835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.019231
Printed all double excitations greater than 0.199073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011170 |
| 3 3 | 5 1 | 51 | | 0.011170 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.284056 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.568116 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.284058 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.284058 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.568115 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.284058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003159
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4465 %
Double Excitation Contribution : 95.5535 %
||T1||/||T2|| : 0.2157
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 | 40 | | -0.140738 |
| 2 2 | 2 1 | 41 | | 0.044420 |
| 3 3 | 1 1 | 47 | | 0.140738 |
| 3 3 | 2 1 | 48 | | -0.044420 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.229529 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.229529 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.610218 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.610215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.042173
Printed all double excitations greater than 0.195503
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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 0.3761345029 10.2351404743
2 0.4064925844 11.0612258927
3 0.5197930831 14.1442892952
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.691466406446196
@@ 1 2 -108.661108324991289
@@ 1 3 -108.547807826245943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2044 %
Double Excitation Contribution (+/-): 0.2877 % / 94.5080 %
||T1||/||T2|| : 0.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.219106 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.667936 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.667936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.045626
Printed all double excitations greater than 0.194726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6158 %
Double Excitation Contribution (+/-): 67.8325 % / 27.5516 %
||T1||/||T2|| : 0.2200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.045083 |
| 5 5 | 1 2 | 68 | | 0.196732 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.276797 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.355181 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.276797 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.355181 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.714948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.042969
Printed all double excitations greater than 0.195330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7139 %
Double Excitation Contribution (+/-): 0.9661 % / 4.3200 %
||T1||/||T2|| : 4.2329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.939595 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.074832 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.068354 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.074832 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.068354 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.076950 |
| 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.071838 |
| 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.071838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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
3 4.36902767D-01 1.21151449D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.32373987
2 0.41333441
3 0.43690277
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00121151
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237402940 8.8094215252
2 0.3606435094 9.8136090978
3 0.4133466792 11.2477352989
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.743860615360191
@@ 2 2 -108.706957399968715
@@ 2 3 -108.654254230221582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6269 %
Double Excitation Contribution : 87.3731 %
||T1||/||T2|| : 0.3802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.093762 |
| 6 5 | 1 2 | 46 | | -0.336444 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.701240 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.195437 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.532246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.071069
Printed all double excitations greater than 0.186947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0260 %
Double Excitation Contribution : 99.9740 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.006311 |
| 1 2 | 8 1 | 29 | | -0.006740 |
| 2 1 | 5 3 | 19 | | -0.009397 |
| 4 3 | 1 1 | 35 | | -0.006313 |
| 4 3 | 2 1 | 36 | | -0.006739 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.470239 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.470247 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.470249 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.470246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.003223
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6337 %
Double Excitation Contribution : 95.3663 %
||T1||/||T2|| : 0.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.045020 |
| 6 5 | 1 2 | 46 | | -0.203617 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.360524 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.808577 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.287987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.043052
Printed all double excitations greater than 0.195311
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.2800082871 7.6194130830
2 0.3387993702 9.2191998329
3 0.3814632422 10.3801428463
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.787592622266445
@@ 2 2 -108.728801539183209
@@ 2 3 -108.686137667164616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6471 %
Double Excitation Contribution (+/-): 3.9242 % / 94.4287 %
||T1||/||T2|| : 0.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.117141 |
| 2 1 | 2 3 | 16 | | -0.035505 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.627417 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.656095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.025668
Printed all double excitations greater than 0.198346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2462 %
Double Excitation Contribution (+/-): 21.0009 % / 38.7529 %
||T1||/||T2|| : 0.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.623957 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.223487 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.449418 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.469773 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.286349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.126880
Printed all double excitations greater than 0.154601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2306 %
Double Excitation Contribution (+/-): 7.8877 % / 50.8816 %
||T1||/||T2|| : 0.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.630822 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.234366 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.227158 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.220628 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | (-) 7889 | 0.331636 |
| 5 5 2 1 | 8 10 1 3 | 32 38 | (+) 7897 | 0.153449 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.407717 |
| 4 7 5 1 | 2 1 1 3 | 27 17 | (-) 10973 | -0.310711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.128422
Printed all double excitations greater than 0.153322
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.3237402859 8.8094213051
2 0.3606435029 9.8136089201
3 0.4133466658 11.2477349337
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.743860623448896
@@ 3 2 -108.706957406497921
@@ 3 3 -108.654254243642583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6269 %
Double Excitation Contribution : 87.3731 %
||T1||/||T2|| : 0.3802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.093762 |
| 7 5 | 1 2 | 46 | | 0.336445 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.195437 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.701240 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.532246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.071069
Printed all double excitations greater than 0.186947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0260 %
Double Excitation Contribution : 99.9740 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.006309 |
| 1 3 | 8 1 | 32 | | -0.006740 |
| 3 1 | 5 3 | 19 | | 0.009397 |
| 4 2 | 1 1 | 22 | | 0.006314 |
| 4 2 | 2 1 | 23 | | 0.006739 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.470252 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.470226 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.470252 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.470251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.003223
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6337 %
Double Excitation Contribution : 95.3663 %
||T1||/||T2|| : 0.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.045020 |
| 7 5 | 1 2 | 46 | | 0.203618 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.360523 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.287988 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.808577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.043052
Printed all double excitations greater than 0.195311
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.2800082853 7.6194130338
2 0.3387993705 9.2191998410
3 0.3814632466 10.3801429646
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.787592624075614
@@ 3 2 -108.728801538884170
@@ 3 3 -108.686137662817657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6471 %
Double Excitation Contribution (+/-): 3.9242 % / 94.4287 %
||T1||/||T2|| : 0.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.117141 |
| 3 1 | 2 3 | 16 | | -0.035505 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.627420 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.656091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.025668
Printed all double excitations greater than 0.198346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2462 %
Double Excitation Contribution (+/-): 21.0009 % / 38.7529 %
||T1||/||T2|| : 0.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.623957 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.469772 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.223489 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.449418 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.286351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.126880
Printed all double excitations greater than 0.154601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2306 %
Double Excitation Contribution (+/-): 7.8877 % / 50.8817 %
||T1||/||T2|| : 0.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.630822 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.220619 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.234358 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | (-) 8149 | -0.331626 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.227158 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.407727 |
| 4 5 5 2 | 2 7 2 1 | 30 31 | (+) 11410 | 0.153449 |
| 4 5 5 2 | 2 7 2 1 | 30 31 | (-) 11410 | 0.310720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.128422
Printed all double excitations greater than 0.153322
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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 0.2788793697 7.5886936784
2 0.3426076551 9.3228285358
3 0.3563512604 9.6968110596
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.788721539646119
@@ 4 2 -108.724993254306355
@@ 4 3 -108.711249649023642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0137
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 | 21 | | -0.009712 |
| 3 2 | 5 1 | 14 | | 0.009712 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493882 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493882 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493882 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.002747
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4717 %
Double Excitation Contribution : 97.5283 %
||T1||/||T2|| : 0.1592
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 | 17 | | 0.104930 |
| 2 3 | 2 1 | 18 | | -0.033118 |
| 3 2 | 1 1 | 10 | | 0.104930 |
| 3 2 | 2 1 | 11 | | -0.033118 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.215561 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.467222 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.442736 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.467222 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.442736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.031443
Printed all double excitations greater than 0.197513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0248 %
Double Excitation Contribution : 99.9752 %
||T1||/||T2|| : 0.0157
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 | 17 | | 0.009405 |
| 2 3 | 5 1 | 21 | | 0.005015 |
| 3 2 | 1 1 | 10 | | 0.009405 |
| 3 2 | 5 1 | 14 | | 0.005015 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.477976 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.509688 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.477976 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.509688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.003147
Printed all double excitations greater than 0.199975
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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 0.2132441298 5.8026679478
2 0.2747272539 7.4757088586
3 0.3701731084 10.0729226770
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.854356779546038
@@ 4 2 -108.792873655499761
@@ 4 3 -108.697427800988933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1713 %
Double Excitation Contribution (+/-): 0.0649 % / 99.7638 %
||T1||/||T2|| : 0.0414
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 | 17 | | 0.026429 |
| 2 3 | 5 1 | 21 | | 0.009426 |
| 3 2 | 1 1 | 10 | | 0.026429 |
| 3 2 | 5 1 | 14 | | 0.009426 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.488143 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.486716 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.488143 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.486716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.008277
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5744 %
Double Excitation Contribution (+/-): 0.1453 % / 99.2803 %
||T1||/||T2|| : 0.0760
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 | 17 | | -0.051952 |
| 3 2 | 1 1 | 10 | | 0.051952 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.491559 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.483257 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.491559 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.015157
Printed all double excitations greater than 0.199425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2275 %
Double Excitation Contribution (+/-): 10.6261 % / 84.1464 %
||T1||/||T2|| : 0.2349
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 | 17 | | 0.152099 |
| 2 3 | 2 1 | 18 | | -0.050674 |
| 3 2 | 1 1 | 10 | | -0.152099 |
| 3 2 | 2 1 | 11 | | 0.050674 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.275111 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.402702 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.215374 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.407956 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.402702 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.407956 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.215373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.045727
Printed all double excitations greater than 0.194702
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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 0.1791410132 4.8746749378
2 0.2559571394 6.9649480627
3 0.5579314848 15.1820879961
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.888459896197489
@@ 5 2 -108.811643769948986
@@ 5 3 -108.509669424578547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4328 %
Double Excitation Contribution : 5.5672 %
||T1||/||T2|| : 4.1185
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 | 43 | | 0.682422 |
| 7 3 | 1 1 | 51 | | -0.682422 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.100223 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.100223 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.063617 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.063617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7793 %
Double Excitation Contribution : 5.2207 %
||T1||/||T2|| : 4.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.727997 |
| 6 2 | 1 1 | 43 | | -0.444618 |
| 7 3 | 1 1 | 51 | | -0.444618 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.074638 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.060025 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.060025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194709
Printed all double excitations greater than 0.045698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0875 %
Double Excitation Contribution : 9.9125 %
||T1||/||T2|| : 3.0147
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 | | 0.335695 |
| 5 1 | 1 3 | 29 | | 0.583538 |
| 5 1 | 2 3 | 30 | | 0.321854 |
| 6 2 | 1 1 | 43 | | 0.378170 |
| 7 3 | 1 1 | 51 | | 0.378170 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.127473 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.095454 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.095454 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.114610 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.114610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.189829
Printed all double excitations greater than 0.062968
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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 0.0020213987 0.0550050554
2 0.0899038282 2.4464076099
3 0.2298139228 6.2535549510
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.065579510738431
@@ 5 2 -108.977697081235590
@@ 5 3 -108.837786986560374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4501 %
Double Excitation Contribution (+/-): 0.1526 % / 0.3973 %
||T1||/||T2|| : 13.4480
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 | 43 | | 0.689340 |
| 7 3 | 1 1 | 51 | | 0.689340 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004785 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004345 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009487 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006104 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005345 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009487 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006104 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005345 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004785 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004345 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.004994 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003700 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003210 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006036 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003853 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004049 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006397 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004883 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004117 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003450 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003853 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003450 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004049 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004883 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004117 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003857 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008222 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004994 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008654 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003748 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003400 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003189 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005628 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006397 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003700 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003210 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006036 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004527 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004527 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.002967 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.002967 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003034 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003303 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011674 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.006665 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004163 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011674 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004163 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003789 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005924 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003236 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003049 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003497 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008445 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003425 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003789 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007750 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006277 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004901 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004377 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011335 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012090 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004642 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007890 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004377 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004578 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012090 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011674 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004163 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003034 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003303 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011674 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006665 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004163 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005924 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003236 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003049 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003497 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008445 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003789 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003425 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003789 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012090 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007750 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006277 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004901 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007890 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012090 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004642 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004377 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004377 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011335 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004578 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008222 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005628 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008654 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003748 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003400 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003857 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3028 %
Double Excitation Contribution (+/-): 0.0826 % / 0.6146 %
||T1||/||T2|| : 11.9342
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 | 43 | | 0.698395 |
| 7 3 | 1 1 | 51 | | -0.698395 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.024151 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.024151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1390 % / 0.7972 %
||T1||/||T2|| : 10.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.962019 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.027957 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.027957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.1737647217 4.7283786037
2 0.2876434997 7.8271777865
3 0.5389921448 14.6667223372
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.893836187715536
@@ 6 2 -108.779957409669919
@@ 6 3 -108.528608764632793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5467 %
Double Excitation Contribution : 5.4533 %
||T1||/||T2|| : 4.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.963669 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066610 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.107516 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.058906 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.052837 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.047083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7306 %
Double Excitation Contribution : 4.2694 %
||T1||/||T2|| : 4.7352
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 | 25 | | 0.963801 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.045226 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.048101 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.058438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1913 %
Double Excitation Contribution : 44.8087 %
||T1||/||T2|| : 1.1098
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 | | -0.717989 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.488196 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181905 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.312372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.148582
Printed all double excitations greater than 0.133879
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.1266254670 3.4456542322
2 0.2387402533 6.4964527588
3 0.5545084774 15.0889432271
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.940975442435146
@@ 6 2 -108.828860656098541
@@ 6 3 -108.513092431959137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8860 %
Double Excitation Contribution (+/-): 0.1274 % / 0.9867 %
||T1||/||T2|| : 9.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.976868 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024967 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.034517 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.031169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0444 %
Double Excitation Contribution (+/-): 0.1051 % / 0.8504 %
||T1||/||T2|| : 10.1809
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 | 25 | | 0.970844 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022528 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.019607 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.021556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2585 %
Double Excitation Contribution (+/-): 0.1236 % / 9.6179 %
||T1||/||T2|| : 3.0439
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 | | -0.930889 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.070645 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.132824 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.078473 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.207826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190009
Printed all double excitations greater than 0.062423
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.1737647217 4.7283786037
2 0.2876434997 7.8271777865
3 0.5389921448 14.6667223372
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.893836187715550
@@ 7 2 -108.779957409669905
@@ 7 3 -108.528608764632793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5467 %
Double Excitation Contribution : 5.4533 %
||T1||/||T2|| : 4.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.963669 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066610 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.058906 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.107516 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.052837 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.047083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7306 %
Double Excitation Contribution : 4.2694 %
||T1||/||T2|| : 4.7352
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 | 28 | | 0.963801 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.045226 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.048101 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.058438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1913 %
Double Excitation Contribution : 44.8087 %
||T1||/||T2|| : 1.1098
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 | | -0.717989 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181905 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.488196 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.312372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.148582
Printed all double excitations greater than 0.133879
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.1266254670 3.4456542322
2 0.2387402533 6.4964527588
3 0.5545084774 15.0889432271
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.940975442435146
@@ 7 2 -108.828860656098541
@@ 7 3 -108.513092431959137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8860 %
Double Excitation Contribution (+/-): 0.1274 % / 0.9867 %
||T1||/||T2|| : 9.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.976868 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.034517 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024967 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.031169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0444 %
Double Excitation Contribution (+/-): 0.1051 % / 0.8504 %
||T1||/||T2|| : 10.1809
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 | 28 | | 0.970844 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022528 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.019607 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.021556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2585 %
Double Excitation Contribution (+/-): 0.1236 % / 9.6179 %
||T1||/||T2|| : 3.0439
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 | | -0.930889 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.070645 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.132824 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.078473 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.207826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190009
Printed all double excitations greater than 0.062423
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
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 0.1550727596 4.2197444420
2 0.1791409949 4.8746744398
3 0.7925667261 21.5668376973
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.912528149793971
@@ 8 2 -108.888459914501112
@@ 8 3 -108.275034183244387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2074 %
Double Excitation Contribution : 3.7926 %
||T1||/||T2|| : 5.0366
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 | 18 | | -0.688515 |
| 7 2 | 1 1 | 10 | | 0.688515 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.048849 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.041278 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.041278 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.048849 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.040502 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.040502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4328 %
Double Excitation Contribution : 5.5672 %
||T1||/||T2|| : 4.1185
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 | 18 | | 0.682423 |
| 7 2 | 1 1 | 10 | | 0.682423 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.050728 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.055589 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.055589 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.050728 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.063617 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.063617 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.054390 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.054390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2815 %
Double Excitation Contribution : 25.7185 %
||T1||/||T2|| : 1.6995
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 | 19 | | 0.603418 |
| 7 2 | 2 1 | 11 | | 0.603427 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.183818 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.137475 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.137476 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.183816 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.186347 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.186345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.172373
Printed all double excitations greater than 0.101427
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
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 0.0899039806 2.4464117579
2 0.1322381541 3.5983832188
3 0.7203164808 19.6008085123
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.977696928799759
@@ 8 2 -108.935362755278604
@@ 8 3 -108.347284428574781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3028 %
Double Excitation Contribution (+/-): 0.0826 % / 0.6146 %
||T1||/||T2|| : 11.9342
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 | 18 | | 0.698395 |
| 7 2 | 1 1 | 10 | | 0.698395 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017934 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8645 %
Double Excitation Contribution (+/-): 0.0960 % / 1.0395 %
||T1||/||T2|| : 9.3311
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 | 18 | | -0.698055 |
| 7 2 | 1 1 | 10 | | 0.698055 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.024336 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.024336 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.031155 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.031155 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.022013 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9128 %
Double Excitation Contribution (+/-): 0.8933 % / 95.1938 %
||T1||/||T2|| : 0.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.046084 |
| 6 3 | 2 1 | 19 | | -0.067092 |
| 7 2 | 2 1 | 11 | | -0.067093 |
| 8 1 | 1 3 | 7 | | -0.162098 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.660940 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.660938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.039562
Printed all double excitations greater than 0.196048
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.0676009093933772
Iter. 1: Coupled cluster CC3 energy : -109.1650537511937245
Iter. 2: Coupled cluster CC3 energy : -109.1284574346151999
Iter. 3: Coupled cluster CC3 energy : -109.1314245754131491
Iter. 4: Coupled cluster CC3 energy : -109.1345670388980409
Iter. 5: Coupled cluster CC3 energy : -109.1362514243129453
Iter. 6: Coupled cluster CC3 energy : -109.1377061436924976
Iter. 7: Coupled cluster CC3 energy : -109.1385646454436937
Iter. 8: Coupled cluster CC3 energy : -109.1386609875374205
Iter. 9: Coupled cluster CC3 energy : -109.1386763411229737
Iter. 10: Coupled cluster CC3 energy : -109.1386678381034443
Iter. 11: Coupled cluster CC3 energy : -109.1386749205976230
Iter. 12: Coupled cluster CC3 energy : -109.1386768862244452
Iter. 13: Coupled cluster CC3 energy : -109.1386796924395242
Iter. 14: Coupled cluster CC3 energy : -109.1386812288995003
Iter. 15: Coupled cluster CC3 energy : -109.1386817808289891
Iter. 16: Coupled cluster CC3 energy : -109.1386819875044552
Iter. 17: Coupled cluster CC3 energy : -109.1386819925076423
CC3 energy converged to within 0.10D-07 is -109.138681992508
Final 2-norm of the CC vector function: 8.71374051D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.0676009094
Total CC3 energy: -109.1386819925
+--------------------------------------------+
! 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: 13845
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= 0.342608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1517820811 4.1302005238
2 0.2301922585 6.2638499880
3 0.2800540708 7.6206589203
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.986899911451772
@@ 1 2 -108.908489734016143
@@ 1 3 -108.858627921700716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6763 %
Double Excitation Contribution : 99.3237 %
||T1||/||T2|| : 0.0825
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 | 40 | | -0.052742 |
| 2 2 | 2 1 | 41 | | 0.018263 |
| 3 3 | 1 1 | 47 | | -0.052742 |
| 3 3 | 2 1 | 48 | | 0.018263 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403766 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234772 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403766 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.016447
Printed all double excitations greater than 0.199323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.010948 |
| 3 3 | 5 1 | 51 | | 0.010948 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283704 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567415 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283704 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283707 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567419 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.003097
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4974 %
Double Excitation Contribution : 98.5026 %
||T1||/||T2|| : 0.1233
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 | 40 | | -0.079884 |
| 2 2 | 2 1 | 41 | | 0.028169 |
| 3 3 | 1 1 | 47 | | 0.079884 |
| 3 3 | 2 1 | 48 | | -0.028169 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.209231 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.209231 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.545746 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.545746 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.202061 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.202061 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.280385 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.280384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.024473
Printed all double excitations greater than 0.198497
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= 0.280054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154053 4.191992
2 0.232268 6.320329
3 0.282696 7.692555
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= 0.282696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153957 4.189396
2 0.232182 6.317992
3 0.282591 7.689700
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= 0.282591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153961 4.189499
2 0.232185 6.318085
3 0.282595 7.689812
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.856086587876121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6901 %
Double Excitation Contribution : 99.3099 %
||T1||/||T2|| : 0.0834
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 | 40 | | -0.053375 |
| 2 2 | 2 1 | 41 | | 0.018409 |
| 3 3 | 1 1 | 47 | | -0.053375 |
| 3 3 | 2 1 | 48 | | 0.018409 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403937 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234586 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403937 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.016615
Printed all double excitations greater than 0.199309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.010957 |
| 3 3 | 5 1 | 51 | | 0.010957 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283707 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567412 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283707 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283707 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567412 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.003099
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5929 %
Double Excitation Contribution : 98.4071 %
||T1||/||T2|| : 0.1272
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 | 40 | | -0.082571 |
| 2 2 | 2 1 | 41 | | 0.028806 |
| 3 3 | 1 1 | 47 | | 0.082571 |
| 3 3 | 2 1 | 48 | | -0.028806 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.210751 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.210751 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.550271 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.550271 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.199940 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.199940 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.270814 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.270814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.025242
Printed all double excitations greater than 0.198401
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= 0.232185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155733 4.237711
2 0.233789 6.361731
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= 0.233789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155677 4.236195
2 0.233739 6.360364
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.904942927559446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7007 %
Double Excitation Contribution : 99.2993 %
||T1||/||T2|| : 0.0840
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 | 40 | | -0.053847 |
| 2 2 | 2 1 | 41 | | 0.018516 |
| 3 3 | 1 1 | 47 | | -0.053847 |
| 3 3 | 2 1 | 48 | | 0.018516 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.404074 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234453 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.404074 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.016742
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.010962 |
| 3 3 | 5 1 | 51 | | 0.010962 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283707 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567412 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283707 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283706 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567411 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.003101
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158264 4.306570
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158179 4.304259
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.980503376389578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7164 %
Double Excitation Contribution : 99.2836 %
||T1||/||T2|| : 0.0849
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 | 40 | | -0.054530 |
| 2 2 | 2 1 | 41 | | 0.018681 |
| 3 3 | 1 1 | 47 | | -0.054530 |
| 3 3 | 2 1 | 48 | | 0.018681 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.404324 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234225 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.404324 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.016928
Printed all double excitations greater than 0.199282
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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= 0.519793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2821450098 7.6775562657
2 0.3274838321 8.9112883782
3 0.5001664903 13.6102225375
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.856536982666356
@@ 1 2 -108.811198160395392
@@ 1 3 -108.638515502170904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4951 %
Double Excitation Contribution (+/-): 0.5553 % / 95.9495 %
||T1||/||T2|| : 0.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.177918 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.673479 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.673479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.037391
Printed all double excitations greater than 0.196474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8469 %
Double Excitation Contribution (+/-): 62.6914 % / 34.4617 %
||T1||/||T2|| : 0.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.150931 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.303833 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.397772 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.303833 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.397772 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.651122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.033745
Printed all double excitations greater than 0.197133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3986 %
Double Excitation Contribution (+/-): 7.5113 % / 15.0901 %
||T1||/||T2|| : 1.8505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.831392 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.123623 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.212036 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.123623 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.212036 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.218543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.175953
Printed all double excitations greater than 0.095082
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= 0.500166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149955 4.080474
2 0.283105 7.703677
3 0.328629 8.942452
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= 0.328629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156708 4.264233
2 0.290773 7.912325
3 0.337721 9.189858
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= 0.337721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156374 4.255141
2 0.290395 7.902050
3 0.337277 9.177769
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= 0.337277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156390 4.255590
2 0.290413 7.902545
3 0.337298 9.178344
Converged root to diff. -0.000021 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.801384038608290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1872 %
Double Excitation Contribution (+/-): 0.0607 % / 99.7521 %
||T1||/||T2|| : 0.0433
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 | 40 | | 0.028164 |
| 2 2 | 5 1 | 44 | | -0.009221 |
| 3 3 | 1 1 | 47 | | -0.028164 |
| 3 3 | 5 1 | 51 | | 0.009221 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.970676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008654
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4647 %
Double Excitation Contribution (+/-): 0.4500 % / 96.0853 %
||T1||/||T2|| : 0.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.176891 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.673975 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.673973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.037227
Printed all double excitations greater than 0.196505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0882 %
Double Excitation Contribution (+/-): 62.7143 % / 34.1975 %
||T1||/||T2|| : 0.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.159468 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.303442 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.397382 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.303430 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.397372 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.651960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.035147
Printed all double excitations greater than 0.196888
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= 0.290413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158084 4.301694
2 0.292323 7.954512
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= 0.292323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158016 4.299837
2 0.292248 7.952469
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.846434120390711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1868 %
Double Excitation Contribution (+/-): 0.0606 % / 99.7526 %
||T1||/||T2|| : 0.0433
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 | 40 | | 0.028118 |
| 2 2 | 5 1 | 44 | | -0.009230 |
| 3 3 | 1 1 | 47 | | -0.028118 |
| 3 3 | 5 1 | 51 | | 0.009230 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.970685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008643
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4591 %
Double Excitation Contribution (+/-): 0.4304 % / 96.1105 %
||T1||/||T2|| : 0.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.176703 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.674058 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.674058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.037197
Printed all double excitations greater than 0.196510
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162545 4.423072
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162399 4.419092
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162403 4.419221
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.976278612942352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1857 %
Double Excitation Contribution (+/-): 0.0603 % / 99.7540 %
||T1||/||T2|| : 0.0431
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 | 40 | | 0.028013 |
| 2 2 | 5 1 | 44 | | -0.009247 |
| 3 3 | 1 1 | 47 | | -0.028013 |
| 3 3 | 5 1 | 51 | | 0.009247 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.970729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008618
Printed all double excitations greater than 0.199814
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.413347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2436635128 6.6304214658
2 0.2888263868 7.8593657809
3 0.3361904977 9.1482088006
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.895018479670540
@@ 2 2 -108.849855605717821
@@ 2 3 -108.802491494809104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5868 %
Double Excitation Contribution : 94.4132 %
||T1||/||T2|| : 0.2433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.073267 |
| 6 5 | 1 2 | 46 | | -0.219138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722982 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.237835 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.558858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.047273
Printed all double excitations greater than 0.194333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.006372 |
| 1 2 | 8 1 | 29 | | -0.005717 |
| 2 1 | 5 3 | 19 | | -0.009495 |
| 4 3 | 1 1 | 35 | | -0.006372 |
| 4 3 | 2 1 | 36 | | -0.005717 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.486036 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.486036 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.486036 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.486036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.003096
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6684 %
Double Excitation Contribution : 99.3316 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.034025 |
| 6 5 | 1 2 | 46 | | -0.068874 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.434259 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.823453 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.219969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.016351
Printed all double excitations greater than 0.199330
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= 0.336190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247552 6.736240
2 0.292523 7.959950
3 0.340005 9.252003
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= 0.340005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247369 6.731264
2 0.292346 7.955147
3 0.339824 9.247069
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= 0.339824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247379 6.731522
2 0.292355 7.955376
3 0.339832 9.247304
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.798849813763994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7977 %
Double Excitation Contribution : 94.2023 %
||T1||/||T2|| : 0.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.074653 |
| 6 5 | 1 2 | 46 | | -0.223346 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722660 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.236610 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.557960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.048157
Printed all double excitations greater than 0.194116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.006366 |
| 1 2 | 8 1 | 29 | | -0.005757 |
| 2 1 | 5 3 | 19 | | -0.009496 |
| 4 3 | 1 1 | 35 | | -0.006366 |
| 4 3 | 2 1 | 36 | | -0.005757 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485589 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485589 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.485589 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.485589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.003101
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7113 %
Double Excitation Contribution : 99.2887 %
||T1||/||T2|| : 0.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.034440 |
| 6 5 | 1 2 | 46 | | -0.071514 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.431769 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.823758 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.221870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.016868
Printed all double excitations greater than 0.199287
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= 0.292355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249628 6.792728
2 0.294502 8.013821
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= 0.294502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249530 6.790053
2 0.294407 8.011220
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.844275054826866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9217 %
Double Excitation Contribution : 94.0783 %
||T1||/||T2|| : 0.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.075442 |
| 6 5 | 1 2 | 46 | | -0.225785 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722450 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.235930 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.557422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.048669
Printed all double excitations greater than 0.193988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.006371 |
| 1 2 | 8 1 | 29 | | -0.005780 |
| 2 1 | 5 3 | 19 | | -0.009499 |
| 4 3 | 1 1 | 35 | | -0.006371 |
| 4 3 | 2 1 | 36 | | -0.005780 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485336 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485336 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.485336 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.485336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.003105
Printed all double excitations greater than 0.199976
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251572 6.845619
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251482 6.843183
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.887199632398861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0324 %
Double Excitation Contribution : 93.9676 %
||T1||/||T2|| : 0.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.076145 |
| 6 5 | 1 2 | 46 | | -0.227938 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722299 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.235318 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.556892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.049122
Printed all double excitations greater than 0.193874
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.381463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1960166138 5.3338833902
2 0.2578840578 7.0173821794
3 0.2773682287 7.5475734397
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.942665378687565
@@ 2 2 -108.880797934670767
@@ 2 3 -108.861313763773964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7564 %
Double Excitation Contribution (+/-): 2.5880 % / 95.6556 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.098595 |
| 2 1 | 2 3 | 16 | | -0.035247 |
| 6 5 | 1 2 | 46 | | -0.075057 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643987 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220678 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.658047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.026506
Printed all double excitations greater than 0.198236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1157 %
Double Excitation Contribution (+/-): 34.0606 % / 54.8237 %
||T1||/||T2|| : 0.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.325964 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.226272 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.573003 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.591443 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.345822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.066680
Printed all double excitations greater than 0.188557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1530 %
Double Excitation Contribution (+/-): 0.1307 % / 99.7162 %
||T1||/||T2|| : 0.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.021809 |
| 1 2 | 8 1 | 29 | | -0.009231 |
| 2 1 | 5 3 | 19 | | 0.018800 |
| 4 3 | 1 1 | 35 | | -0.021810 |
| 4 3 | 2 1 | 36 | | -0.009231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489853 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489854 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.489854 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.489852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.007824
Printed all double excitations greater than 0.199847
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= 0.277368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201118 5.472698
2 0.263804 7.178468
3 0.282475 7.686542
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= 0.282475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200879 5.466208
2 0.263534 7.171132
3 0.282237 7.680071
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= 0.282237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200891 5.466512
2 0.263546 7.171440
3 0.282249 7.680373
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.856433455838598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6913 %
Double Excitation Contribution (+/-): 2.6256 % / 95.6831 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.100595 |
| 2 1 | 2 3 | 16 | | -0.035295 |
| 6 5 | 1 2 | 46 | | -0.067517 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.644094 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220440 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.657387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.026010
Printed all double excitations greater than 0.198302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7816 %
Double Excitation Contribution (+/-): 33.7328 % / 54.4856 %
||T1||/||T2|| : 0.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.335572 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.227041 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.570275 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.589161 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.344299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.068649
Printed all double excitations greater than 0.187849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1549 %
Double Excitation Contribution (+/-): 0.1303 % / 99.7147 %
||T1||/||T2|| : 0.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.022005 |
| 1 2 | 8 1 | 29 | | -0.009258 |
| 2 1 | 5 3 | 19 | | 0.018822 |
| 4 3 | 1 1 | 35 | | -0.022005 |
| 4 3 | 2 1 | 36 | | -0.009258 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489669 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489669 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.489669 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.489669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.007873
Printed all double excitations greater than 0.199845
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= 0.263546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201756 5.490063
2 0.264541 7.198514
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= 0.264541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201710 5.488815
2 0.264494 7.197250
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.874187913887553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6834 %
Double Excitation Contribution (+/-): 2.6324 % / 95.6842 %
||T1||/||T2|| : 0.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.100965 |
| 2 1 | 2 3 | 16 | | -0.035306 |
| 6 5 | 1 2 | 46 | | -0.066339 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.644102 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220425 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.657283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.025949
Printed all double excitations greater than 0.198309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8907 %
Double Excitation Contribution (+/-): 33.6795 % / 54.4298 %
||T1||/||T2|| : 0.3674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.337114 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.227144 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.569828 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.588787 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.344087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.068966
Printed all double excitations greater than 0.187733
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204513 5.565094
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204392 5.561776
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204397 5.561921
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.934285160671067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6550 %
Double Excitation Contribution (+/-): 2.6496 % / 95.6954 %
||T1||/||T2|| : 0.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.102013 |
| 2 1 | 2 3 | 16 | | -0.035335 |
| 6 5 | 1 2 | 46 | | -0.062364 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.644172 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220286 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.656872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.025729
Printed all double excitations greater than 0.198338
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.413347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2436635134 6.6304214824
2 0.2888263874 7.8593657987
3 0.3361904984 9.1482088197
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.895018479060539
@@ 3 2 -108.849855605063325
@@ 3 3 -108.802491494106675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5868 %
Double Excitation Contribution : 94.4132 %
||T1||/||T2|| : 0.2433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.073267 |
| 7 5 | 1 2 | 46 | | 0.219138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.237835 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722982 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.558858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.047273
Printed all double excitations greater than 0.194333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.006372 |
| 1 3 | 8 1 | 32 | | -0.005717 |
| 3 1 | 5 3 | 19 | | 0.009495 |
| 4 2 | 1 1 | 22 | | 0.006372 |
| 4 2 | 2 1 | 23 | | 0.005717 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.486036 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.486036 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.486036 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.486036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.003096
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6684 %
Double Excitation Contribution : 99.3316 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.034025 |
| 7 5 | 1 2 | 46 | | 0.068874 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.434259 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.219969 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.823453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.016351
Printed all double excitations greater than 0.199330
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= 0.336190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247552 6.736240
2 0.292523 7.959950
3 0.340005 9.252003
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= 0.340005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247369 6.731264
2 0.292346 7.955147
3 0.339824 9.247069
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= 0.339824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247379 6.731522
2 0.292355 7.955376
3 0.339832 9.247304
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.798849813812055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7977 %
Double Excitation Contribution : 94.2023 %
||T1||/||T2|| : 0.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.074653 |
| 7 5 | 1 2 | 46 | | 0.223346 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.236610 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722660 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.557960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.048157
Printed all double excitations greater than 0.194116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.006366 |
| 1 3 | 8 1 | 32 | | -0.005757 |
| 3 1 | 5 3 | 19 | | 0.009496 |
| 4 2 | 1 1 | 22 | | 0.006366 |
| 4 2 | 2 1 | 23 | | 0.005757 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485589 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485589 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.485589 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.485589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.003101
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7113 %
Double Excitation Contribution : 99.2887 %
||T1||/||T2|| : 0.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.034440 |
| 7 5 | 1 2 | 46 | | 0.071514 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.431769 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.221870 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.823758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.016868
Printed all double excitations greater than 0.199287
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= 0.292355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249628 6.792728
2 0.294502 8.013821
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= 0.294502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249530 6.790053
2 0.294407 8.011220
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.844275054826255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9217 %
Double Excitation Contribution : 94.0783 %
||T1||/||T2|| : 0.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.075442 |
| 7 5 | 1 2 | 46 | | 0.225785 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.235930 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722450 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.557422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.048669
Printed all double excitations greater than 0.193988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.006371 |
| 1 3 | 8 1 | 32 | | -0.005780 |
| 3 1 | 5 3 | 19 | | 0.009499 |
| 4 2 | 1 1 | 22 | | 0.006371 |
| 4 2 | 2 1 | 23 | | 0.005780 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485336 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485336 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.485336 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.485336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.003105
Printed all double excitations greater than 0.199976
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251572 6.845619
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251482 6.843183
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.887199632398861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0324 %
Double Excitation Contribution : 93.9676 %
||T1||/||T2|| : 0.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.076145 |
| 7 5 | 1 2 | 46 | | 0.227938 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.235318 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722299 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.556892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.049122
Printed all double excitations greater than 0.193874
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.381463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1960166138 5.3338833901
2 0.2578840578 7.0173821790
3 0.2773682307 7.5475734934
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.942665378692027
@@ 3 2 -108.880797934686782
@@ 3 3 -108.861313761801227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7564 %
Double Excitation Contribution (+/-): 2.5880 % / 95.6556 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.098595 |
| 3 1 | 2 3 | 16 | | -0.035247 |
| 7 5 | 1 2 | 46 | | -0.075057 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.643987 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220678 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.658047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.026506
Printed all double excitations greater than 0.198236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1157 %
Double Excitation Contribution (+/-): 34.0606 % / 54.8237 %
||T1||/||T2|| : 0.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.325964 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.591443 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.226272 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.573003 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.345821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.066680
Printed all double excitations greater than 0.188557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1530 %
Double Excitation Contribution (+/-): 0.1307 % / 99.7162 %
||T1||/||T2|| : 0.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.021809 |
| 1 3 | 8 1 | 32 | | -0.009231 |
| 3 1 | 5 3 | 19 | | -0.018800 |
| 4 2 | 1 1 | 22 | | 0.021810 |
| 4 2 | 2 1 | 23 | | 0.009231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489854 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489852 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.489852 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.489854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.007824
Printed all double excitations greater than 0.199847
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= 0.277368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201118 5.472698
2 0.263804 7.178468
3 0.282475 7.686542
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= 0.282475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200879 5.466208
2 0.263534 7.171132
3 0.282237 7.680071
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= 0.282237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200891 5.466512
2 0.263546 7.171440
3 0.282249 7.680373
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.856433455945961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6913 %
Double Excitation Contribution (+/-): 2.6256 % / 95.6831 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.100595 |
| 3 1 | 2 3 | 16 | | -0.035295 |
| 7 5 | 1 2 | 46 | | -0.067517 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.644094 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220440 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.657387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.026010
Printed all double excitations greater than 0.198302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7816 %
Double Excitation Contribution (+/-): 33.7328 % / 54.4856 %
||T1||/||T2|| : 0.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.335572 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.589161 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.227041 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.570275 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.068649
Printed all double excitations greater than 0.187849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1549 %
Double Excitation Contribution (+/-): 0.1303 % / 99.7147 %
||T1||/||T2|| : 0.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.022005 |
| 1 3 | 8 1 | 32 | | -0.009258 |
| 3 1 | 5 3 | 19 | | -0.018822 |
| 4 2 | 1 1 | 22 | | 0.022005 |
| 4 2 | 2 1 | 23 | | 0.009258 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489669 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489669 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.489669 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.489669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.007873
Printed all double excitations greater than 0.199845
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= 0.263546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201756 5.490063
2 0.264541 7.198514
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= 0.264541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201710 5.488815
2 0.264494 7.197250
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.874187913886317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6834 %
Double Excitation Contribution (+/-): 2.6324 % / 95.6842 %
||T1||/||T2|| : 0.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.100965 |
| 3 1 | 2 3 | 16 | | -0.035306 |
| 7 5 | 1 2 | 46 | | -0.066339 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.644102 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220425 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.657283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.025949
Printed all double excitations greater than 0.198309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8907 %
Double Excitation Contribution (+/-): 33.6795 % / 54.4298 %
||T1||/||T2|| : 0.3674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.337114 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.588787 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.227144 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.569828 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.068966
Printed all double excitations greater than 0.187733
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204513 5.565094
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204392 5.561776
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204397 5.561921
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.934285160671180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6550 %
Double Excitation Contribution (+/-): 2.6496 % / 95.6954 %
||T1||/||T2|| : 0.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.102013 |
| 3 1 | 2 3 | 16 | | -0.035335 |
| 7 5 | 1 2 | 46 | | -0.062364 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.644172 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220286 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.656872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.025729
Printed all double excitations greater than 0.198338
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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= 0.356351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2297231064 6.2510837113
2 0.2794527961 7.6042974042
3 0.2945383103 8.0147951252
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.908958886064369
@@ 4 2 -108.859229196372482
@@ 4 3 -108.844143682242134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
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 | 21 | | -0.009519 |
| 3 2 | 5 1 | 14 | | 0.009519 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493435 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493435 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493435 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002692
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7994 %
Double Excitation Contribution : 99.2006 %
||T1||/||T2|| : 0.0898
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 | 17 | | 0.058337 |
| 2 3 | 2 1 | 18 | | -0.020623 |
| 3 2 | 1 1 | 10 | | 0.058337 |
| 3 2 | 2 1 | 11 | | -0.020623 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.298186 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.608867 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.608867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.017882
Printed all double excitations greater than 0.199199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4694 %
Double Excitation Contribution : 99.5306 %
||T1||/||T2|| : 0.0687
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 | 17 | | 0.045504 |
| 2 3 | 2 1 | 18 | | -0.014865 |
| 3 2 | 1 1 | 10 | | 0.045504 |
| 3 2 | 2 1 | 11 | | -0.014865 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.644729 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.238412 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.644729 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.238412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.013702
Printed all double excitations greater than 0.199530
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= 0.294538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231796 6.307497
2 0.282100 7.676341
3 0.296838 8.077360
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= 0.296838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231721 6.305438
2 0.282007 7.673799
3 0.296753 8.075067
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.841928731770579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
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 | 21 | | -0.009527 |
| 3 2 | 5 1 | 14 | | 0.009527 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493432 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493432 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493432 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002695
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8510 %
Double Excitation Contribution : 99.1490 %
||T1||/||T2|| : 0.0926
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 | 17 | | 0.060323 |
| 2 3 | 2 1 | 18 | | -0.021096 |
| 3 2 | 1 1 | 10 | | 0.060323 |
| 3 2 | 2 1 | 11 | | -0.021096 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.295218 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.203021 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.605757 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.203021 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.605757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.018450
Printed all double excitations greater than 0.199147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4603 %
Double Excitation Contribution : 99.5397 %
||T1||/||T2|| : 0.0680
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 | 17 | | 0.045097 |
| 2 3 | 2 1 | 18 | | -0.014621 |
| 3 2 | 1 1 | 10 | | 0.045097 |
| 3 2 | 2 1 | 11 | | -0.014621 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.641600 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.248433 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.641600 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.248433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.013569
Printed all double excitations greater than 0.199539
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= 0.282007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232204 6.318605
2 0.282614 7.690315
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= 0.282614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232185 6.318067
2 0.282589 7.689647
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.856092653474107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
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 | 21 | | -0.009526 |
| 3 2 | 5 1 | 14 | | 0.009526 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493432 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493432 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493432 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002694
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8637 %
Double Excitation Contribution : 99.1363 %
||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 | 17 | | 0.060802 |
| 2 3 | 2 1 | 18 | | -0.021212 |
| 3 2 | 1 1 | 10 | | 0.060802 |
| 3 2 | 2 1 | 11 | | -0.021212 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.294599 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.205583 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.604919 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.205583 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.604919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.018587
Printed all double excitations greater than 0.199134
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233789 6.361728
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233739 6.360358
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.904943135368228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
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 | 21 | | -0.009533 |
| 3 2 | 5 1 | 14 | | 0.009533 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493431 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493431 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493431 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002696
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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= 0.370173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551619423 4.2221712277
2 0.2079722098 5.6592117065
3 0.3129397388 8.5155234674
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.983520050172288
@@ 4 2 -108.930709782685767
@@ 4 3 -108.825742253694699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1877 %
Double Excitation Contribution (+/-): 0.0608 % / 99.7515 %
||T1||/||T2|| : 0.0434
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 | 17 | | 0.028212 |
| 2 3 | 5 1 | 21 | | 0.009220 |
| 3 2 | 1 1 | 10 | | 0.028212 |
| 3 2 | 5 1 | 14 | | 0.009220 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481077 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489578 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481077 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008666
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5187 %
Double Excitation Contribution (+/-): 0.2027 % / 99.2786 %
||T1||/||T2|| : 0.0722
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 | 17 | | -0.049496 |
| 3 2 | 1 1 | 10 | | 0.049496 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.459789 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504816 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.459789 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.014404
Printed all double excitations greater than 0.199481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9362 %
Double Excitation Contribution (+/-): 11.4574 % / 86.6063 %
||T1||/||T2|| : 0.1405
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 | 17 | | 0.090612 |
| 2 3 | 2 1 | 18 | | -0.034919 |
| 3 2 | 1 1 | 10 | | -0.090612 |
| 3 2 | 2 1 | 11 | | 0.034919 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.379074 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.425558 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.226517 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.349940 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.425558 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.349940 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.226517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.027830
Printed all double excitations greater than 0.198054
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= 0.312940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157278 4.279765
2 0.210437 5.726286
3 0.315410 8.582750
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= 0.315410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157189 4.277319
2 0.210333 5.723465
3 0.315307 8.579931
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= 0.315307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157192 4.277422
2 0.210338 5.723583
3 0.315311 8.580043
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.823371218201245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1870 %
Double Excitation Contribution (+/-): 0.0607 % / 99.7523 %
||T1||/||T2|| : 0.0433
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 | 17 | | 0.028144 |
| 2 3 | 5 1 | 21 | | 0.009228 |
| 3 2 | 1 1 | 10 | | 0.028144 |
| 3 2 | 5 1 | 14 | | 0.009228 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481152 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489520 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481152 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008650
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5184 %
Double Excitation Contribution (+/-): 0.1984 % / 99.2832 %
||T1||/||T2|| : 0.0722
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 | 17 | | -0.049477 |
| 3 2 | 1 1 | 10 | | 0.049477 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.460896 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504037 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.460896 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.014401
Printed all double excitations greater than 0.199481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0283 %
Double Excitation Contribution (+/-): 11.4565 % / 86.5153 %
||T1||/||T2|| : 0.1439
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 | 17 | | 0.092934 |
| 2 3 | 2 1 | 18 | | -0.035347 |
| 3 2 | 1 1 | 10 | | -0.092934 |
| 3 2 | 2 1 | 11 | | 0.035347 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.374563 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.424901 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.226450 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.352391 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.424901 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.352391 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.226450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.028483
Printed all double excitations greater than 0.197961
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= 0.210338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160836 4.376568
2 0.214553 5.838282
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= 0.214553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160694 4.372715
2 0.214391 5.833866
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= 0.214391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160700 4.372864
2 0.214397 5.834035
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.924285161047550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1861 %
Double Excitation Contribution (+/-): 0.0604 % / 99.7535 %
||T1||/||T2|| : 0.0432
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 | 17 | | 0.028053 |
| 2 3 | 5 1 | 21 | | 0.009241 |
| 3 2 | 1 1 | 10 | | 0.028053 |
| 3 2 | 5 1 | 14 | | 0.009241 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481473 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489241 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481473 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008628
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5188 %
Double Excitation Contribution (+/-): 0.1912 % / 99.2900 %
||T1||/||T2|| : 0.0722
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 | 17 | | -0.049482 |
| 3 2 | 1 1 | 10 | | 0.049482 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.462785 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.502699 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.462785 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.502699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.014406
Printed all double excitations greater than 0.199481
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162459 4.420743
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162402 4.419195
Converged root to diff. 0.000057 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.976279559029436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1857 %
Double Excitation Contribution (+/-): 0.0604 % / 99.7539 %
||T1||/||T2|| : 0.0431
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 | 17 | | 0.028012 |
| 2 3 | 5 1 | 21 | | 0.009247 |
| 3 2 | 1 1 | 10 | | 0.028012 |
| 3 2 | 5 1 | 14 | | 0.009247 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481545 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489178 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481545 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.008618
Printed all double excitations greater than 0.199814
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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= 0.557931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0077465042 0.2107931014
2 0.0895181541 2.4359128854
3 0.3490275224 9.4975220108
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.130935488330735
@@ 5 2 -109.049163838393866
@@ 5 3 -108.789654470147241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6133 %
Double Excitation Contribution : 3.3867 %
||T1||/||T2|| : 5.3411
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 | 43 | | -0.678930 |
| 7 3 | 1 1 | 51 | | -0.678930 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.043833 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.043833 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.059254 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.059254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7070 %
Double Excitation Contribution : 3.2930 %
||T1||/||T2|| : 5.4192
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 | 43 | | 0.694361 |
| 7 3 | 1 1 | 51 | | -0.694361 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.074294 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.074294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8758 %
Double Excitation Contribution : 7.1242 %
||T1||/||T2|| : 3.6106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.932283 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | 1202 | 0.057036 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.112007 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054741 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.061610 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054741 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.061610 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068694 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192744
Printed all double excitations greater than 0.053383
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= 0.349028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101686 2.767016
2 0.117502 3.197405
3 0.377821 10.281019
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= 0.377821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092212 2.509213
2 0.114380 3.112433
3 0.374145 10.181012
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= 0.374145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093468 2.543404
2 0.114789 3.123577
3 0.374618 10.193888
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= 0.374618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093320 2.539378
2 0.114739 3.122196
3 0.374564 10.192408
Converged root to diff. 0.000054 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.764117866177131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7307 %
Double Excitation Contribution : 3.2693 %
||T1||/||T2|| : 5.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.286384 |
| 6 2 | 1 1 | 43 | | -0.657672 |
| 7 3 | 1 1 | 51 | | -0.657672 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061572 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5111 %
Double Excitation Contribution : 3.4889 %
||T1||/||T2|| : 5.2595
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 | 43 | | 0.693354 |
| 7 3 | 1 1 | 51 | | -0.693354 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.074144 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.074144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5342 %
Double Excitation Contribution : 7.4658 %
||T1||/||T2|| : 3.5206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.907003 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.117082 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.059286 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.060306 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.059286 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.060306 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.074831 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.074831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054647
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= 0.114739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137499 3.741536
2 0.155778 4.238928
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= 0.155778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134556 3.661459
2 0.148544 4.042089
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= 0.148544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135090 3.675977
2 0.149872 4.078213
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= 0.149872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134993 3.673350
2 0.149630 4.071639
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= 0.149630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135010 3.673815
2 0.149668 4.072684
Converged root to diff. -0.000038 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.989013598205489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2919 %
Double Excitation Contribution : 3.7081 %
||T1||/||T2|| : 5.0959
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 | 43 | | 0.692262 |
| 7 3 | 1 1 | 51 | | -0.692262 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.039662 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.039662 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.073678 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.073678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5626 %
Double Excitation Contribution : 3.4374 %
||T1||/||T2|| : 5.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.404938 |
| 6 2 | 1 1 | 43 | | -0.625057 |
| 7 3 | 1 1 | 51 | | -0.625057 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.040989 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.037972 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.037972 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061341 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037080
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136070 3.702652
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135997 3.700658
Converged root to diff. 0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.002685300632479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2790 %
Double Excitation Contribution : 3.7210 %
||T1||/||T2|| : 5.0867
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 | 43 | | 0.692198 |
| 7 3 | 1 1 | 51 | | -0.692198 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.040261 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.040261 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.073646 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038580
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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= 0.229814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0174045523 0.4736019603
2 0.0704993382 1.9183845772
3 0.2174964834 5.9183803728
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.121277440183221
@@ 5 2 -109.068182654349428
@@ 5 3 -108.921185509156658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3707 %
Double Excitation Contribution (+/-): 0.1433 % / 0.4860 %
||T1||/||T2|| : 12.5658
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 | 43 | | 0.693524 |
| 7 3 | 1 1 | 51 | | 0.693524 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004577 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004837 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009320 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006117 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005534 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009320 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006117 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005534 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004577 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004837 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009674 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006137 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003924 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003247 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006195 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004027 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010902 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005245 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004491 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003607 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006137 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004027 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003607 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005245 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004491 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004491 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009674 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009339 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004301 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003653 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003598 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003711 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010902 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003924 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003247 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006195 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004364 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004364 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003384 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003759 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012702 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007159 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004314 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012702 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004314 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003978 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006064 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003758 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003566 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003721 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008890 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003802 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003277 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003978 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007312 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006353 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005116 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004521 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014107 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003491 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013111 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004824 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008284 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004521 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004882 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013111 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012702 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004314 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003384 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003759 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012702 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007159 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004314 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006064 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003758 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003566 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003721 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008890 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003978 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003802 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003277 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003978 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013111 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007312 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006353 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005116 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008284 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013111 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004824 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004521 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004521 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014107 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003491 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004882 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003711 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009339 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004301 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003653 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004491 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4026 %
Double Excitation Contribution (+/-): 0.0966 % / 0.5008 %
||T1||/||T2|| : 12.8994
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 | 43 | | 0.701275 |
| 7 3 | 1 1 | 51 | | -0.701275 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004204 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008391 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005180 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005930 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008391 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005180 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005930 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004204 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007794 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.006134 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005806 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012771 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005100 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003969 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003127 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005203 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003935 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008942 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004252 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005295 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003246 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004787 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005186 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004188 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005806 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003935 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003246 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004252 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005295 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005186 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006102 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007794 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012771 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005100 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004787 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004188 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006134 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008942 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003969 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003127 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005203 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003884 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003884 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003116 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003116 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003380 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003522 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012481 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007034 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004293 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004724 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003644 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003990 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003806 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007739 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003647 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003738 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005345 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003375 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003284 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004081 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004486 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004153 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006896 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012993 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003251 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012788 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004758 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003467 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003953 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004679 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003380 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003522 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012481 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007034 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004293 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004724 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003644 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003990 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003806 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007739 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003647 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003467 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003953 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003738 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005345 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004153 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003375 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003284 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004081 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012788 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004758 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004486 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006896 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012993 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003251 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004679 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005977 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006505 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008462 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004877 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005831 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007219 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003643 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005977 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006505 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006102 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008462 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003643 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004877 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005831 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.003092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0534 %
Double Excitation Contribution (+/-): 0.1335 % / 0.8131 %
||T1||/||T2|| : 10.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.966391 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.026167 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.026167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019459
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= 0.217496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.017452 0.474902
2 0.071153 1.936163
3 0.217814 5.927027
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= 0.217814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.017452 0.474880
2 0.071137 1.935723
3 0.217806 5.926811
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.920875680572209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3710 %
Double Excitation Contribution (+/-): 0.1432 % / 0.4858 %
||T1||/||T2|| : 12.5688
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 | 43 | | 0.693471 |
| 7 3 | 1 1 | 51 | | 0.693471 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004581 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004839 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009334 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006127 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005533 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009334 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006127 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005533 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004581 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004839 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009664 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006119 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003921 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003247 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006197 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004026 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010893 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005242 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004486 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003607 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006119 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004026 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003607 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005242 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004486 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004486 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009664 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009326 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004297 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003651 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003597 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003707 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010893 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003921 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003247 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006197 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004366 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004366 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003380 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003757 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012699 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007159 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004313 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012699 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004313 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003980 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006067 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003758 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003564 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003720 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008891 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003800 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003274 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003980 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007306 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006349 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005115 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004521 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014109 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003492 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013108 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004823 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008281 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004521 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004882 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013108 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012699 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004313 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003380 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003757 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012699 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007159 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004313 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006067 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003758 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003564 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003720 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008891 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003980 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003800 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003274 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003980 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013108 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007306 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006349 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005115 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008281 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013108 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004823 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004521 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004521 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014109 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003492 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004882 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003707 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009326 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004297 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003651 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004486 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4022 %
Double Excitation Contribution (+/-): 0.0964 % / 0.5014 %
||T1||/||T2|| : 12.8947
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 | 43 | | 0.701259 |
| 7 3 | 1 1 | 51 | | -0.701259 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004210 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008419 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005192 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005935 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008419 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005192 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005935 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004210 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007923 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.006193 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005770 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012772 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005099 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003968 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003128 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005205 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003935 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008930 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004250 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005294 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003245 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004786 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005184 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004186 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005770 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003935 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003245 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004250 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005294 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005184 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006073 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007923 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012772 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005099 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004786 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004186 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006193 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008930 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003968 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003128 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005205 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003887 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003887 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003115 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003115 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003380 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003522 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012482 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007035 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004294 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004725 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003642 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003991 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003806 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007741 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003651 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003750 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005353 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003376 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003285 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004081 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004487 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004157 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006854 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012986 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003250 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012788 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004759 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003468 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003952 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004680 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003380 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003522 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012482 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007035 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004294 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004725 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003642 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003991 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003806 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007741 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003651 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003468 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003952 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003750 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005353 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004157 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003376 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003285 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004081 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012788 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004759 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004487 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006854 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012986 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003250 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004680 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005978 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006506 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008459 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004876 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005832 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007220 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003641 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005978 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006506 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006073 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008459 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003641 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004876 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005832 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0533 %
Double Excitation Contribution (+/-): 0.1335 % / 0.8133 %
||T1||/||T2|| : 10.2287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.966334 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.026185 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.026185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019460
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= 0.071137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.017975 0.489129
2 0.077943 2.120928
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= 0.077943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.017944 0.488285
2 0.077668 2.113450
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= 0.077668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.017945 0.488304
2 0.077679 2.113753
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.061002997234453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3746 %
Double Excitation Contribution (+/-): 0.1418 % / 0.4836 %
||T1||/||T2|| : 12.6060
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 | 43 | | 0.692889 |
| 7 3 | 1 1 | 51 | | 0.692889 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004631 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004862 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009467 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006196 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005531 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009467 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006196 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005531 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004631 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004862 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009617 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005861 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003902 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003248 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006223 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004019 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010848 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005222 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004429 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003612 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005861 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004019 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003612 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005222 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004429 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004455 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009617 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009210 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004266 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003638 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003587 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003667 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010848 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003902 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003248 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006223 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004398 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004398 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003351 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003732 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012659 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007138 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004306 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012659 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004306 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004000 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006104 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003737 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003533 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003703 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008908 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003782 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003235 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004000 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007228 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006307 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005101 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004515 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013975 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003464 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013071 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004815 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008254 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004515 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004877 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013071 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012659 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004306 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003351 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003732 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012659 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007138 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004306 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006104 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003737 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003533 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003703 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008908 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004000 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003782 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003235 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004000 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013071 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007228 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006307 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005101 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008254 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013071 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004815 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004515 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004515 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013975 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003464 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004877 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003667 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009210 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004266 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003638 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004455 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3975 %
Double Excitation Contribution (+/-): 0.0943 % / 0.5082 %
||T1||/||T2|| : 12.8442
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 | 43 | | 0.701088 |
| 7 3 | 1 1 | 51 | | -0.701088 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004279 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008686 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005310 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005986 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008686 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005310 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005986 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004279 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009192 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.006771 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005333 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012796 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005083 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003962 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003133 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005214 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003932 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008829 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004232 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005280 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003243 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004773 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005173 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004172 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005333 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003932 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003243 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004232 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005280 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005173 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005767 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009192 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012796 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005083 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004773 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004172 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006771 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008829 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003962 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003133 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005214 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003916 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003916 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003116 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003116 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003385 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003522 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012475 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007040 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004296 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004731 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003610 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003999 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003806 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007757 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003678 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003854 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005424 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003378 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004082 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004488 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004201 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006384 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013005 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003255 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012776 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004768 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003474 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004173 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003940 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004690 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003385 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003522 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012475 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007040 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004296 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004731 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003610 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003999 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003806 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007757 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003678 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003474 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004173 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003940 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003854 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005424 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004201 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003378 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003288 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004082 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012776 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004768 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004488 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006384 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013005 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003255 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004690 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005982 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006510 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008432 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004865 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005832 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007220 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003617 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005982 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006510 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005767 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008432 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003617 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004865 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005832 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003105
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.017945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018146 0.493769
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.018146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018145 0.493755
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.120536829446081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3761 %
Double Excitation Contribution (+/-): 0.1412 % / 0.4826 %
||T1||/||T2|| : 12.6211
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 | 43 | | 0.692684 |
| 7 3 | 1 1 | 51 | | 0.692684 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004650 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004866 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009514 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006219 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005532 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009514 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006219 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005532 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004650 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004866 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009597 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005764 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003895 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003248 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006231 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004016 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010829 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005213 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004411 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003613 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005764 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004016 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003613 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005213 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004411 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004443 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009597 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009165 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004254 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003633 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003583 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003653 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010829 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003895 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003248 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006231 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004409 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004409 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003340 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003723 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012644 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007130 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004303 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012644 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004303 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004005 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006114 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003729 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003521 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003697 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008912 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003776 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003220 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004005 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007197 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006293 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005092 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004512 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013921 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003453 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013057 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004812 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008244 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004512 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004875 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013057 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012644 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004303 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003340 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003723 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012644 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007130 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004303 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006114 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003729 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003521 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003697 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008912 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004005 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003776 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003220 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004005 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013057 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007197 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006293 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005092 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008244 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013057 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004812 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004512 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004512 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013921 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003453 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004875 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003653 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009165 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004254 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003633 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004443 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003159
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 0.538992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1232234340 3.3530802061
2 0.2341501090 6.3715485797
3 0.4706205667 12.8062370570
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.015458558513942
@@ 6 2 -108.904531883474803
@@ 6 3 -108.668061425830714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1136 %
Double Excitation Contribution : 3.8864 %
||T1||/||T2|| : 4.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.976417 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064761 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.073228 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.041578 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.041115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3316 %
Double Excitation Contribution : 3.6684 %
||T1||/||T2|| : 5.1244
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 | 25 | | 0.972821 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055316 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.056795 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.046503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0410 %
Double Excitation Contribution : 64.9590 %
||T1||/||T2|| : 0.7345
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 | | -0.573589 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603107 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.250396 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.167174 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.374702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.118391
Printed all double excitations greater than 0.161194
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= 0.470621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129757 3.530869
2 0.240183 6.535707
3 0.474908 12.922914
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= 0.474908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129381 3.520626
2 0.239829 6.526093
3 0.474654 12.915997
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= 0.474654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129402 3.521202
2 0.239849 6.526635
3 0.474672 12.916493
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.664009578859122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9635 %
Double Excitation Contribution : 4.0365 %
||T1||/||T2|| : 4.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.975569 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065683 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.077718 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.041138 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.042465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3020 %
Double Excitation Contribution : 3.6980 %
||T1||/||T2|| : 5.1031
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 | 25 | | 0.972484 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055000 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.057004 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.046099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9908 %
Double Excitation Contribution : 64.0092 %
||T1||/||T2|| : 0.7499
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 | | -0.580977 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598072 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.245666 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.165540 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.374411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.119985
Printed all double excitations greater than 0.160012
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= 0.239849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145464 3.958266
2 0.255444 6.950986
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= 0.255444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144618 3.935245
2 0.254598 6.927966
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= 0.254598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144662 3.936449
2 0.254642 6.929172
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.884039592344251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5756 %
Double Excitation Contribution : 4.4244 %
||T1||/||T2|| : 4.6478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.973302 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.067717 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.088245 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.045216 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.045848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2233 %
Double Excitation Contribution : 3.7767 %
||T1||/||T2|| : 5.0476
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 | 25 | | 0.971517 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.054029 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.057199 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.044928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038868
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150143 4.085612
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149893 4.078789
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149904 4.079088
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.988778271759216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4415 %
Double Excitation Contribution : 4.5585 %
||T1||/||T2|| : 4.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.972477 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068303 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.091602 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.047311 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.046985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042701
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 0.554508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0885834243 2.4104775921
2 0.1991502107 5.4191529001
3 0.4887836356 13.3004793038
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.050098568249368
@@ 6 2 -108.939531781762611
@@ 6 3 -108.649898356908380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.1805 % / 0.7922 %
||T1||/||T2|| : 10.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.984736 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026529 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.026312 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.021756 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0921 %
Double Excitation Contribution (+/-): 0.1167 % / 0.7912 %
||T1||/||T2|| : 10.4473
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 | 25 | | 0.978921 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028420 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.019553 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.026802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9694 %
Double Excitation Contribution (+/-): 8.4556 % / 73.5750 %
||T1||/||T2|| : 0.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.140459 |
| 6 1 | 1 2 | 9 | | -0.383704 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.621257 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.238019 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.518139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.084781
Printed all double excitations greater than 0.181142
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= 0.488784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093884 2.554724
2 0.203951 5.549782
3 0.494092 13.444934
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= 0.494092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093491 2.544006
2 0.203593 5.540055
3 0.493688 13.433942
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= 0.493688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093520 2.544804
2 0.203620 5.540777
3 0.493723 13.434873
Converged root to diff. -0.000034 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.644959469441361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1768 % / 0.8083 %
||T1||/||T2|| : 10.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.984463 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026156 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.027453 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.022493 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1155 % / 0.7936 %
||T1||/||T2|| : 10.4405
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 | 25 | | 0.978719 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028245 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.019725 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.026650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0523 %
Double Excitation Contribution (+/-): 7.8395 % / 71.1082 %
||T1||/||T2|| : 0.5164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.141390 |
| 6 1 | 1 2 | 9 | | -0.422753 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.602648 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.228875 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.520476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.091765
Printed all double excitations greater than 0.177705
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= 0.203620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109456 2.978441
2 0.218809 5.954093
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= 0.218809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108825 2.961288
2 0.218190 5.937247
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= 0.218190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108851 2.961981
2 0.218214 5.937916
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.920467599947642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9750 %
Double Excitation Contribution (+/-): 0.1652 % / 0.8598 %
||T1||/||T2|| : 9.8265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.983514 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024871 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030675 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0877 %
Double Excitation Contribution (+/-): 0.1118 % / 0.8004 %
||T1||/||T2|| : 10.4220
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 | 25 | | 0.977969 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027547 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.020130 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.026041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019102
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113021 3.075453
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112877 3.071546
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112882 3.071680
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.025799808120269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9651 %
Double Excitation Contribution (+/-): 0.1621 % / 0.8729 %
||T1||/||T2|| : 9.7787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.983229 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024493 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.031408 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020346
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 0.538992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1232234340 3.3530802061
2 0.2341501090 6.3715485797
3 0.4706205667 12.8062370570
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.015458558513942
@@ 7 2 -108.904531883474817
@@ 7 3 -108.668061425830714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1136 %
Double Excitation Contribution : 3.8864 %
||T1||/||T2|| : 4.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.976417 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064761 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.073228 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.041578 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.041115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3316 %
Double Excitation Contribution : 3.6684 %
||T1||/||T2|| : 5.1244
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 | 28 | | 0.972821 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055316 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.056795 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.046503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0410 %
Double Excitation Contribution : 64.9590 %
||T1||/||T2|| : 0.7345
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 | | -0.573589 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.250396 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603107 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.167174 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.374702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.118391
Printed all double excitations greater than 0.161194
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= 0.470621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129757 3.530869
2 0.240183 6.535707
3 0.474908 12.922914
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= 0.474908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129381 3.520626
2 0.239829 6.526093
3 0.474654 12.915997
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= 0.474654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129402 3.521202
2 0.239849 6.526635
3 0.474672 12.916493
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.664009578859122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9635 %
Double Excitation Contribution : 4.0365 %
||T1||/||T2|| : 4.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.975569 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065683 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.077718 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.041138 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.042465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3020 %
Double Excitation Contribution : 3.6980 %
||T1||/||T2|| : 5.1031
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 | 28 | | 0.972484 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055000 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.057004 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.046099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9908 %
Double Excitation Contribution : 64.0092 %
||T1||/||T2|| : 0.7499
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 | | -0.580977 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.245666 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598072 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.165540 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.374411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.119985
Printed all double excitations greater than 0.160012
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= 0.239849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145464 3.958266
2 0.255444 6.950986
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= 0.255444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144618 3.935245
2 0.254598 6.927966
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= 0.254598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144662 3.936449
2 0.254642 6.929172
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.884039592344251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5756 %
Double Excitation Contribution : 4.4244 %
||T1||/||T2|| : 4.6478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.973302 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.067717 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.045216 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.088245 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.045848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2233 %
Double Excitation Contribution : 3.7767 %
||T1||/||T2|| : 5.0476
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 | 28 | | 0.971517 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.054029 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.057199 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.044928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038868
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150143 4.085612
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149893 4.078789
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149904 4.079088
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.988778271759230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4415 %
Double Excitation Contribution : 4.5585 %
||T1||/||T2|| : 4.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.972477 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068303 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.047311 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.091602 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.046985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042701
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 0.554508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0885834243 2.4104775921
2 0.1991502107 5.4191529001
3 0.4887836356 13.3004793038
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.050098568249368
@@ 7 2 -108.939531781762611
@@ 7 3 -108.649898356908395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.1805 % / 0.7922 %
||T1||/||T2|| : 10.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.984736 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026529 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.026312 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.021756 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0921 %
Double Excitation Contribution (+/-): 0.1167 % / 0.7912 %
||T1||/||T2|| : 10.4473
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 | 28 | | 0.978921 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028420 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.019553 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.026802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9694 %
Double Excitation Contribution (+/-): 8.4556 % / 73.5750 %
||T1||/||T2|| : 0.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.140459 |
| 7 1 | 1 2 | 9 | | -0.383704 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.238019 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.621257 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.518139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.084781
Printed all double excitations greater than 0.181142
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= 0.488784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093884 2.554724
2 0.203951 5.549782
3 0.494092 13.444934
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= 0.494092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093491 2.544006
2 0.203593 5.540055
3 0.493688 13.433942
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= 0.493688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093520 2.544804
2 0.203620 5.540777
3 0.493723 13.434873
Converged root to diff. -0.000034 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.644959469441361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1768 % / 0.8083 %
||T1||/||T2|| : 10.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.984463 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026156 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.027453 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.022493 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1155 % / 0.7936 %
||T1||/||T2|| : 10.4405
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 | 28 | | 0.978719 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028245 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.019725 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.026650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0523 %
Double Excitation Contribution (+/-): 7.8395 % / 71.1082 %
||T1||/||T2|| : 0.5164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.141390 |
| 7 1 | 1 2 | 9 | | -0.422753 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.228875 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.602648 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.520476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.091765
Printed all double excitations greater than 0.177705
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= 0.203620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109456 2.978441
2 0.218809 5.954093
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= 0.218809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108825 2.961288
2 0.218190 5.937247
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= 0.218190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108851 2.961981
2 0.218214 5.937916
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.920467599947642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9750 %
Double Excitation Contribution (+/-): 0.1652 % / 0.8598 %
||T1||/||T2|| : 9.8265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.983514 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024871 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030675 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0877 %
Double Excitation Contribution (+/-): 0.1118 % / 0.8004 %
||T1||/||T2|| : 10.4220
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 | 28 | | 0.977969 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027547 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.020130 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.026041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019102
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113021 3.075453
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112877 3.071546
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112882 3.071680
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.025799808120283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9651 %
Double Excitation Contribution (+/-): 0.1621 % / 0.8729 %
||T1||/||T2|| : 9.7787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.983229 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024493 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.031408 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020346
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
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= 0.792567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0027975589 -0.0761254492
2 0.0299612492 0.8152870644
3 0.6993256551 19.0296190902
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.141479551373720
@@ 8 2 -109.108720743271220
@@ 8 3 -108.439356337358006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8641 %
Double Excitation Contribution : 2.1359 %
||T1||/||T2|| : 6.7690
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 | 18 | | -0.698604 |
| 7 2 | 1 1 | 10 | | 0.698604 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.006481 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | 0.005858 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.006481 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | -0.005858 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.008730 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.008730 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011615 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012116 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.006498 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009847 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009847 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013483 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012039 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012116 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009847 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.006498 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009847 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013483 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011615 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012039 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006051 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006051 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006441 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006441 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023016 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008154 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023016 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008154 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009107 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007960 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.007218 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007525 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014365 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006238 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.006238 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006483 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007926 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008648 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024223 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006483 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007926 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008648 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008638 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024223 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023016 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008154 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023016 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008154 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009107 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007960 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.007218 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007525 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014365 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006483 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006483 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007926 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.006238 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007926 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006238 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024223 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024223 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008648 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008648 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008638 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012116 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.022027 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.007801 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009847 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010000 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006621 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007101 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.009922 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016004 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006315 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007217 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.020909 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.025802 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013483 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007523 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016428 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006312 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009847 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009519 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.005890 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.009922 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.022027 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.007801 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012116 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009847 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.020909 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009847 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007217 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006621 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007523 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016428 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006312 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016004 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.025802 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013483 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006315 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010000 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007101 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009519 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.005890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.005846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7839 %
Double Excitation Contribution : 3.2161 %
||T1||/||T2|| : 5.4858
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 | 18 | | 0.695104 |
| 7 2 | 1 1 | 10 | | 0.695104 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073336 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196758
Printed all double excitations greater than 0.035867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4296 %
Double Excitation Contribution : 98.5704 %
||T1||/||T2|| : 0.1204
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 | 19 | | -0.063029 |
| 7 2 | 2 1 | 11 | | -0.063029 |
| 8 1 | 1 3 | 7 | | -0.069434 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.674204 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.674204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.023913
Printed all double excitations greater than 0.198565
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= 0.699326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030468 0.829086
2 0.059510 1.619363
3 0.715170 19.460766
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= 0.715170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025656 0.698132
2 0.055205 1.502193
3 0.712743 19.394716
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= 0.712743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026412 0.718696
2 0.055880 1.520583
3 0.713119 19.404961
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= 0.713119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026296 0.715548
2 0.055777 1.517762
3 0.713061 19.403378
Converged root to diff. 0.000058 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.425620947775130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9788 %
Double Excitation Contribution : 2.0212 %
||T1||/||T2|| : 6.9624
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 | 18 | | -0.698807 |
| 7 2 | 1 1 | 10 | | 0.698807 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.006620 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | 0.005919 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.006620 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | -0.005919 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.008936 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.008936 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012082 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012274 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009594 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009594 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013655 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012701 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012274 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009594 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009594 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013655 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012082 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012701 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006003 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006003 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006480 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006480 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023304 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008222 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023304 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008222 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.005903 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009218 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007889 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.007107 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007627 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014581 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.005982 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.005982 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.005986 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006689 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.006689 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006546 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007916 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008724 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024512 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006546 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007916 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008724 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008738 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024512 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023304 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008222 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023304 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008222 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.005982 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.005903 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009218 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007889 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.007107 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007627 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014581 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.005982 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006546 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.005986 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006546 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007916 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.006689 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007916 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006689 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024512 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024512 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008724 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008724 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008738 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012274 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014543 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009594 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010084 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006642 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007114 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.009175 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016471 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006304 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007349 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.005753 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014779 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.023592 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013655 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007571 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017089 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006297 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.005852 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009594 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009637 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006034 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.009175 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014543 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012274 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009594 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014779 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009594 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007349 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.005753 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006642 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007571 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017089 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006297 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016471 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.023592 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013655 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006304 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010084 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007114 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009637 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006034 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.005852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.005687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8188 %
Double Excitation Contribution : 3.1812 %
||T1||/||T2|| : 5.5167
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 | 18 | | 0.695061 |
| 7 2 | 1 1 | 10 | | 0.695061 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073935 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7081 %
Double Excitation Contribution : 98.2919 %
||T1||/||T2|| : 0.1318
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 | 19 | | -0.072007 |
| 7 2 | 2 1 | 11 | | -0.072007 |
| 8 1 | 1 3 | 7 | | -0.071180 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.669365 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.669365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.026139
Printed all double excitations greater than 0.198285
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= 0.055777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119583 3.254010
2 0.141408 3.847899
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= 0.141408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113427 3.086517
2 0.135609 3.690107
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= 0.135609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113872 3.098613
2 0.136027 3.701487
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= 0.136027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113841 3.097778
2 0.135998 3.700700
Converged root to diff. 0.000029 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.002683764603987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6688 %
Double Excitation Contribution : 2.3312 %
||T1||/||T2|| : 6.4728
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 | 18 | | -0.696671 |
| 7 2 | 1 1 | 10 | | 0.696671 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007339 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007339 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.009815 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.009815 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013470 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012640 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025751 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009330 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.008940 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010725 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008237 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010725 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008237 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021231 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012489 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.008940 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014038 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014792 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012640 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021231 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012489 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.008940 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025751 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009330 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.008940 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014038 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013470 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014792 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006742 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006742 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024000 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008391 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024000 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008391 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.006118 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009508 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007437 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006542 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007849 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015172 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.006505 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.006505 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.008644 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008119 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008119 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006704 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007790 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008914 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025186 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006704 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007790 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008914 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008990 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025186 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024000 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008391 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024000 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008391 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.006505 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.006118 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009508 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007437 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006542 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007849 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015172 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.006505 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006704 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.008644 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006704 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007790 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008119 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007790 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008119 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025186 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025186 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008914 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008914 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008990 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012640 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009438 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006606 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.008940 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010179 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006639 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007081 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017527 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006155 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007627 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015016 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014038 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007637 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018849 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006141 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.006109 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.009766 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.008940 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009964 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006410 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009438 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006606 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012640 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.008940 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.009766 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.008940 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007627 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006639 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007637 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018849 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006141 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017527 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015016 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014038 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006155 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010179 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007081 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009964 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006410 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.006109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197655
Printed all double excitations greater than 0.006107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2797 %
Double Excitation Contribution : 3.7203 %
||T1||/||T2|| : 5.0872
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 | 18 | | 0.692201 |
| 7 2 | 1 1 | 10 | | 0.692201 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073646 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038576
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115502 3.142979
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115382 3.139698
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115390 3.139931
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.023291659331122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6548 %
Double Excitation Contribution : 2.3452 %
||T1||/||T2|| : 6.4529
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 | 18 | | -0.696595 |
| 7 2 | 1 1 | 10 | | 0.696595 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007358 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007358 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.009833 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.009833 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013493 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012643 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.026171 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009501 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.008930 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010830 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008283 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010830 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008283 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021571 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012644 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.008930 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014041 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014831 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012643 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021571 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012644 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.008930 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.026171 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009501 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.008930 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014041 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013493 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014831 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006749 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006749 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024007 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008393 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024007 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008393 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009512 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007422 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006525 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007850 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015180 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.006513 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.006513 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.008698 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008144 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008144 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006706 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007785 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008917 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025192 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006706 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007785 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008917 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008993 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025192 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024007 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008393 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024007 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008393 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.006513 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009512 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007422 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006525 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007850 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015180 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.006513 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006706 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.008698 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006706 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007785 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008144 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007785 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008144 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025192 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025192 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008917 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008917 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008993 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012643 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009871 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006782 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.008930 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010176 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006637 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007079 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017537 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006150 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007628 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.014843 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014041 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007636 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018875 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006136 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.009926 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.008930 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009969 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006416 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009871 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006782 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012643 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.008930 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.009926 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.008930 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007628 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006637 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007636 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018875 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006136 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017537 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.014843 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014041 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006150 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010176 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007079 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009969 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.006126
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
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= 0.720316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0218760123 0.5952765744
2 0.0542135594 1.4752259937
3 0.5921652510 16.1136361619
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.116805980253673
@@ 8 2 -109.084468433125693
@@ 8 3 -108.546516741465751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4146 %
Double Excitation Contribution (+/-): 0.1136 % / 0.4718 %
||T1||/||T2|| : 13.0317
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 | 18 | | 0.702195 |
| 7 2 | 1 1 | 10 | | 0.702195 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003846 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003160 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003846 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003160 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005596 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005596 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007070 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006480 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004297 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006480 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004297 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008040 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003412 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008075 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008040 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003175 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007070 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003412 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003123 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003123 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003732 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003732 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012376 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004257 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003300 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003475 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.006946 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004661 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003795 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003270 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003910 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003764 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007578 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003404 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004783 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003777 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.010050 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012502 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003150 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003358 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003411 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004127 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.004001 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003218 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005779 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004674 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003248 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004050 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004452 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004576 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012714 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003300 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003475 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.006946 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012376 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004257 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004661 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003795 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003270 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003910 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003764 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007578 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003404 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003248 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004783 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003358 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003411 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.004001 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003777 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004050 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004127 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005779 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004674 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012714 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004452 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.010050 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012502 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003150 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003218 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004576 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005898 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006413 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004996 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004305 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005314 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003679 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003825 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005189 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003928 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003079 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009884 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008793 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007143 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003931 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008957 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003179 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003238 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005115 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003291 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003825 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008075 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003175 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005898 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006413 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004996 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009884 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003928 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003079 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003931 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008957 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003179 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005189 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008793 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007143 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003238 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004305 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005314 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003679 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005115 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9776 %
Double Excitation Contribution (+/-): 0.1273 % / 0.8950 %
||T1||/||T2|| : 9.8393
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 | 18 | | -0.701738 |
| 7 2 | 1 1 | 10 | | 0.701738 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.038674 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.038674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7432 %
Double Excitation Contribution (+/-): 0.7947 % / 97.4621 %
||T1||/||T2|| : 0.1332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.028242 |
| 8 1 | 1 3 | 7 | | -0.120654 |
| 8 1 | 3 3 | 9 | | -0.028294 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681756 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.026406
Printed all double excitations greater than 0.198249
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= 0.592165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041310 1.124104
2 0.073149 1.990482
3 0.601844 16.377021
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= 0.601844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040108 1.091396
2 0.071961 1.958145
3 0.601165 16.358526
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= 0.601165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040189 1.093601
2 0.072041 1.960334
3 0.601210 16.359759
Converged root to diff. -0.000045 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.537471880678368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4158 %
Double Excitation Contribution (+/-): 0.1069 % / 0.4773 %
||T1||/||T2|| : 13.0454
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 | 18 | | 0.701916 |
| 7 2 | 1 1 | 10 | | 0.701916 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003957 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003146 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003957 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003146 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005712 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005712 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007186 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007165 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004615 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007165 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004615 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009822 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003377 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003554 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007376 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009822 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.003377 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007186 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003554 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003119 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003119 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003779 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003779 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012436 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004273 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003336 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003501 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.006985 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004688 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003749 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003211 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003943 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003786 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007643 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003504 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003223 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004990 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003923 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008945 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012729 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003197 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003361 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003433 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004146 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003989 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005805 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004709 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003263 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004065 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004468 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004618 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012765 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003336 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003501 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.006985 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012436 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004273 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004688 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003749 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003211 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003943 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003786 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007643 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003504 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003263 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003223 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004990 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003361 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003433 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003989 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003923 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004065 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004146 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005805 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004709 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012765 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004468 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008945 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012729 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003197 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004618 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005934 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006456 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004945 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004296 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005319 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003678 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003575 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005272 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003957 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003097 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007981 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007739 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007181 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003936 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009049 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003150 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003245 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005150 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003320 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003575 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007376 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005934 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006456 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004945 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007981 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003957 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003097 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003936 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009049 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003150 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005272 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007739 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007181 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003245 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004296 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005319 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003678 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005150 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9744 %
Double Excitation Contribution (+/-): 0.1207 % / 0.9049 %
||T1||/||T2|| : 9.8238
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 | 18 | | -0.701480 |
| 7 2 | 1 1 | 10 | | 0.701480 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.038421 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.038421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8131 %
Double Excitation Contribution (+/-): 0.7960 % / 97.3908 %
||T1||/||T2|| : 0.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.029299 |
| 8 1 | 1 3 | 7 | | -0.122954 |
| 8 1 | 3 3 | 9 | | -0.028554 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681028 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.026931
Printed all double excitations greater than 0.198179
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= 0.072041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077906 2.119920
2 0.110386 3.003765
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= 0.110386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076278 2.075621
2 0.108677 2.957238
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= 0.108677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076350 2.077599
2 0.108752 2.959293
Converged root to diff. -0.000075 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.029929990184726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3984 %
Double Excitation Contribution (+/-): 0.0947 % / 0.5069 %
||T1||/||T2|| : 12.8540
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 | 18 | | 0.701125 |
| 7 2 | 1 1 | 10 | | 0.701125 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004266 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004266 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005978 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005978 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007336 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004695 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003291 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008634 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005285 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008634 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005285 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013092 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004933 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003824 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005832 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013092 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004933 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004695 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003291 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007336 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003824 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003117 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003117 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003911 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003911 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012477 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004296 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003384 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003522 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007039 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004729 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003616 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003997 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003806 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007754 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003673 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003833 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005410 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004193 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006479 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013007 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003256 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003378 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003472 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004173 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003943 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005832 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004766 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003287 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004082 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004488 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004688 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012779 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003384 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003522 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007039 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012477 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004296 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004729 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003616 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003997 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003806 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007754 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003673 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003287 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003833 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005410 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003378 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003472 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003943 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004193 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004082 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004173 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005832 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004766 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012779 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004488 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006479 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013007 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003256 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004688 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005981 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006509 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004278 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004867 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004235 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005283 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003659 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005348 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003964 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003131 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004206 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005419 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007220 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003932 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009081 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003244 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005212 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003340 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005832 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004278 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005981 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006509 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004867 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004206 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003964 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003131 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003932 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009081 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005348 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005419 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007220 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003244 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004235 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005283 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003659 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005212 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9607 %
Double Excitation Contribution (+/-): 0.1086 % / 0.9306 %
||T1||/||T2|| : 9.7581
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 | 18 | | -0.700778 |
| 7 2 | 1 1 | 10 | | 0.700778 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.037163 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.037163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020389
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.076350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077730 2.115131
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.077730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077674 2.113613
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.061008129018091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.0943 % / 0.5083 %
||T1||/||T2|| : 12.8430
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 | 18 | | 0.701088 |
| 7 2 | 1 1 | 10 | | 0.701088 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004277 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004277 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005986 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005986 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007334 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004827 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003358 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008689 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005314 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008689 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005314 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013203 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004991 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003830 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005772 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013203 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004991 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004827 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003358 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007334 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003830 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003116 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003116 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003917 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003917 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012476 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004296 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003385 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003521 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007041 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004731 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003613 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003999 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003806 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007757 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003677 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003860 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005426 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004199 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006387 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013002 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003254 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003379 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003474 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003940 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005833 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004768 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003288 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004082 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004489 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004691 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012777 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003385 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003521 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007041 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012476 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004296 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004731 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003613 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003999 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003806 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007757 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003677 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003288 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003860 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005426 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003379 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003474 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003940 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004199 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004082 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005833 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004768 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012777 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004489 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006387 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013002 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003254 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004691 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005983 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006510 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004429 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004865 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004232 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005280 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003657 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005346 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003961 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003134 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004056 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005338 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007221 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003932 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009074 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003243 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005214 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003338 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005772 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004429 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005983 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006510 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004865 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004056 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003961 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003134 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003932 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009074 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005346 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005338 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007221 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003243 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004232 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005280 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003657 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005214 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003105
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5143731614
Total MP2 energy: -109.2311303371
Total CC2 energy: -109.3030846144
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5668043 | 15.42353 | 124399.173 | 78.41 |
| ^1Ag | 2 | 0.6247035 | 16.99905 | 137106.567 | 80.19 |
| ^1Ag | 3 | 0.6510362 | 17.71560 | 142885.926 | 61.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5198641 | 14.14622 | 114096.978 | 93.97 |
| ^3Ag | 2 | 0.6159830 | 16.76175 | 135192.633 | 96.30 |
| ^3Ag | 3 | 0.6784009 | 18.46023 | 148891.785 | 77.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4513374 | 12.28152 | 99057.116 | 72.69 |
| ^1B3u | 2 | 0.6696421 | 18.22189 | 146969.446 | 93.07 |
| ^1B3u | 3 | 0.7292945 | 19.84511 | 160061.644 | 80.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4044147 | 11.00469 | 88758.776 | 93.49 |
| ^3B3u | 2 | 0.6491191 | 17.66343 | 142465.166 | 97.77 |
| ^3B3u | 3 | 0.7076342 | 19.25571 | 155307.748 | 89.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4513386 | 12.28155 | 99057.364 | 72.69 |
| ^1B2u | 2 | 0.6696417 | 18.22188 | 146969.367 | 93.07 |
| ^1B2u | 3 | 0.7292937 | 19.84509 | 160061.463 | 80.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4044147 | 11.00469 | 88758.777 | 93.49 |
| ^3B2u | 2 | 0.6491173 | 17.66338 | 142464.788 | 97.77 |
| ^3B2u | 3 | 0.7076343 | 19.25571 | 155307.772 | 89.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6726591 | 18.30398 | 147631.598 | 35.69 |
| ^1B1g | 2 | 0.6813582 | 18.54070 | 149540.833 | 35.45 |
| ^1B1g | 3 | 0.7788895 | 21.19466 | 170946.488 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6802499 | 18.51054 | 149297.595 | 68.03 |
| ^3B1g | 2 | 0.6814422 | 18.54299 | 149559.284 | 71.21 |
| ^3B1g | 3 | 0.7793201 | 21.20638 | 171040.996 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3034460 | 8.25719 | 66598.706 | 96.51 |
| ^1B1u | 2 | 0.3461135 | 9.41823 | 75963.133 | 95.14 |
| ^1B1u | 3 | 0.4468797 | 12.16022 | 98078.757 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1732610 | 4.71467 | 38026.396 | 99.21 |
| ^3B1u | 2 | 0.2252787 | 6.13015 | 49442.968 | 99.17 |
| ^3B1u | 3 | 0.3233317 | 8.79830 | 70963.112 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2590955 | 7.05035 | 56864.882 | 93.27 |
| ^1B2g | 2 | 0.4086354 | 11.11953 | 89685.096 | 96.80 |
| ^1B2g | 3 | 0.6301415 | 17.14702 | 138300.071 | 78.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2241732 | 6.10006 | 49200.334 | 98.14 |
| ^3B2g | 2 | 0.3653395 | 9.94139 | 80182.748 | 99.07 |
| ^3B2g | 3 | 0.6199578 | 16.86991 | 136065.009 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2590955 | 7.05035 | 56864.882 | 93.27 |
| ^1B3g | 2 | 0.4086354 | 11.11953 | 89685.096 | 96.80 |
| ^1B3g | 3 | 0.6301415 | 17.14702 | 138300.071 | 78.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2241732 | 6.10006 | 49200.334 | 98.14 |
| ^3B3g | 2 | 0.3653395 | 9.94139 | 80182.748 | 99.07 |
| ^3B3g | 3 | 0.6199578 | 16.86991 | 136065.009 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2706363 | 7.36439 | 59397.795 | 97.14 |
| ^1Au | 2 | 0.3034463 | 8.25719 | 66598.770 | 96.51 |
| ^1Au | 3 | 0.8739587 | 23.78163 | 191811.762 | 88.27 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2252767 | 6.13009 | 49442.524 | 99.17 |
| ^3Au | 2 | 0.2665345 | 7.25277 | 58497.555 | 98.92 |
| ^3Au | 3 | 0.8715725 | 23.71669 | 191288.056 | 96.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7362802723
2 ^1Ag -108.6783811251
3 ^1Ag -108.6520484257
1 ^3Ag -108.7832205243
2 ^3Ag -108.6871016506
3 ^3Ag -108.6246837180
1 ^1B3u -108.8517471811
2 ^1B3u -108.6334425397
3 ^1B3u -108.5737900980
1 ^3B3u -108.8986698691
2 ^3B3u -108.6539655502
3 ^3B3u -108.5954504395
1 ^1B2u -108.8517460495
2 ^1B2u -108.6334429024
3 ^1B2u -108.5737909192
1 ^3B2u -108.8986698664
2 ^3B2u -108.6539672704
3 ^3B2u -108.5954503321
1 ^1B1g -108.6304255558
2 ^1B1g -108.6217264386
3 ^1B1g -108.5241950977
1 ^3B1g -108.6228347114
2 ^3B1g -108.6216423685
3 ^3B1g -108.5237644878
1 ^1B1u -108.9996385782
2 ^1B1u -108.9569711098
3 ^1B1u -108.8562049123
1 ^3B1u -109.1298236052
2 ^3B1u -109.0778058728
3 ^3B1u -108.9797528836
1 ^1B2g -109.0439891466
2 ^1B2g -108.8944492462
3 ^1B2g -108.6729431187
1 ^3B2g -109.0789113942
2 ^3B2g -108.9377451291
3 ^3B2g -108.6831268095
1 ^1B3g -109.0439891466
2 ^1B3g -108.8944492462
3 ^1B3g -108.6729431187
1 ^3B3g -109.0789113942
2 ^3B3g -108.9377451291
3 ^3B3g -108.6831268095
1 ^1Au -109.0324483437
2 ^1Au -108.9996382859
3 ^1Au -108.4291259138
1 ^3Au -109.0778078953
2 ^3Au -109.0365501377
3 ^3Au -108.4315120917
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.3030846144
Total CCSD energy: -109.0676009094
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2129020 | 5.79336 | 46726.589 | 0.92 |
| ^1Ag | 2 | 0.2788795 | 7.58870 | 61206.969 | 0.02 |
| ^1Ag | 3 | 0.3426084 | 9.32285 | 75193.844 | 4.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3761345 | 10.23514 | 82551.981 | 5.20 |
| ^3Ag | 2 | 0.4064926 | 11.06123 | 89214.809 | 4.62 |
| ^3Ag | 3 | 0.5197931 | 14.14429 | 114081.394 | 94.71 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3237403 | 8.80942 | 71052.781 | 12.63 |
| ^1B3u | 2 | 0.3606435 | 9.81361 | 79152.101 | 0.03 |
| ^1B3u | 3 | 0.4133467 | 11.24774 | 90719.109 | 4.63 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2800083 | 7.61941 | 61454.715 | 1.65 |
| ^3B3u | 2 | 0.3387994 | 9.21920 | 74357.866 | 40.25 |
| ^3B3u | 3 | 0.3814632 | 10.38014 | 83721.504 | 41.23 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3237403 | 8.80942 | 71052.779 | 12.63 |
| ^1B2u | 2 | 0.3606435 | 9.81361 | 79152.099 | 0.03 |
| ^1B2u | 3 | 0.4133467 | 11.24773 | 90719.106 | 4.63 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2800083 | 7.61941 | 61454.715 | 1.65 |
| ^3B2u | 2 | 0.3387994 | 9.21920 | 74357.866 | 40.25 |
| ^3B2u | 3 | 0.3814632 | 10.38014 | 83721.505 | 41.23 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2788794 | 7.58869 | 61206.946 | 0.02 |
| ^1B1g | 2 | 0.3426077 | 9.32283 | 75193.688 | 2.47 |
| ^1B1g | 3 | 0.3563513 | 9.69681 | 78210.061 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2132441 | 5.80267 | 46801.676 | 0.17 |
| ^3B1g | 2 | 0.2747273 | 7.47571 | 60295.662 | 0.57 |
| ^3B1g | 3 | 0.3701731 | 10.07292 | 81243.606 | 5.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1791410 | 4.87467 | 39316.907 | 94.43 |
| ^1B1u | 2 | 0.2559571 | 6.96495 | 56176.098 | 94.78 |
| ^1B1u | 3 | 0.5579315 | 15.18209 | 122451.806 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0020214 | 0.05501 | 443.646 | 99.45 |
| ^3B1u | 2 | 0.0899038 | 2.44641 | 19731.609 | 99.30 |
| ^3B1u | 3 | 0.2298139 | 6.25355 | 50438.326 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1737647 | 4.72838 | 38136.948 | 94.55 |
| ^1B2g | 2 | 0.2876435 | 7.82718 | 63130.450 | 95.73 |
| ^1B2g | 3 | 0.5389921 | 14.66672 | 118295.101 | 55.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1266255 | 3.44565 | 27791.077 | 98.89 |
| ^3B2g | 2 | 0.2387403 | 6.49645 | 52397.429 | 99.04 |
| ^3B2g | 3 | 0.5545085 | 15.08894 | 121700.543 | 90.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1737647 | 4.72838 | 38136.948 | 94.55 |
| ^1B3g | 2 | 0.2876435 | 7.82718 | 63130.450 | 95.73 |
| ^1B3g | 3 | 0.5389921 | 14.66672 | 118295.101 | 55.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1266255 | 3.44565 | 27791.077 | 98.89 |
| ^3B3g | 2 | 0.2387403 | 6.49645 | 52397.429 | 99.04 |
| ^3B3g | 3 | 0.5545085 | 15.08894 | 121700.543 | 90.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1550728 | 4.21974 | 34034.536 | 96.21 |
| ^1Au | 2 | 0.1791410 | 4.87467 | 39316.903 | 94.43 |
| ^1Au | 3 | 0.7925667 | 21.56684 | 173948.288 | 74.28 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0899040 | 2.44641 | 19731.643 | 99.30 |
| ^3Au | 2 | 0.1322382 | 3.59838 | 29022.920 | 98.86 |
| ^3Au | 3 | 0.7203165 | 19.60081 | 158091.193 | 3.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8546989006
2 ^1Ag -108.7887214380
3 ^1Ag -108.7249925423
1 ^3Ag -108.6914664064
2 ^3Ag -108.6611083250
3 ^3Ag -108.5478078262
1 ^1B3u -108.7438606154
2 ^1B3u -108.7069574000
3 ^1B3u -108.6542542302
1 ^3B3u -108.7875926223
2 ^3B3u -108.7288015392
3 ^3B3u -108.6861376672
1 ^1B2u -108.7438606234
2 ^1B2u -108.7069574065
3 ^1B2u -108.6542542436
1 ^3B2u -108.7875926241
2 ^3B2u -108.7288015389
3 ^3B2u -108.6861376628
1 ^1B1g -108.7887215396
2 ^1B1g -108.7249932543
3 ^1B1g -108.7112496490
1 ^3B1g -108.8543567795
2 ^3B1g -108.7928736555
3 ^3B1g -108.6974278010
1 ^1B1u -108.8884598962
2 ^1B1u -108.8116437699
3 ^1B1u -108.5096694246
1 ^3B1u -109.0655795107
2 ^3B1u -108.9776970812
3 ^3B1u -108.8377869866
1 ^1B2g -108.8938361877
2 ^1B2g -108.7799574097
3 ^1B2g -108.5286087646
1 ^3B2g -108.9409754424
2 ^3B2g -108.8288606561
3 ^3B2g -108.5130924320
1 ^1B3g -108.8938361877
2 ^1B3g -108.7799574097
3 ^1B3g -108.5286087646
1 ^3B3g -108.9409754424
2 ^3B3g -108.8288606561
3 ^3B3g -108.5130924320
1 ^1Au -108.9125281498
2 ^1Au -108.8884599145
3 ^1Au -108.2750341832
1 ^3Au -108.9776969288
2 ^3Au -108.9353627553
3 ^3Au -108.3472844286
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.0676009094
Total CC3 energy: -109.1386819925
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1581786 | 4.30426 | 34716.193 | 0.72 |
| ^1Ag | 2 | 0.2337391 | 6.36036 | 51299.795 | 0.02 |
| ^1Ag | 3 | 0.2825954 | 7.68981 | 62022.522 | 1.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1624034 | 4.41922 | 35643.422 | 0.19 |
| ^3Ag | 2 | 0.2922479 | 7.95247 | 64140.993 | 3.46 |
| ^3Ag | 3 | 0.3372980 | 9.17834 | 74028.343 | 3.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2514824 | 6.84318 | 55193.998 | 6.03 |
| ^1B3u | 2 | 0.2944069 | 8.01122 | 64614.854 | 0.02 |
| ^1B3u | 3 | 0.3398322 | 9.24730 | 74584.541 | 0.71 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2043968 | 5.56192 | 44859.919 | 1.66 |
| ^3B3u | 2 | 0.2644941 | 7.19725 | 58049.740 | 11.89 |
| ^3B3u | 3 | 0.2822485 | 7.68037 | 61946.393 | 0.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2514824 | 6.84318 | 55193.998 | 6.03 |
| ^1B2u | 2 | 0.2944069 | 8.01122 | 64614.854 | 0.02 |
| ^1B2u | 3 | 0.3398322 | 9.24730 | 74584.541 | 0.71 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2043968 | 5.56192 | 44859.919 | 1.66 |
| ^3B2u | 2 | 0.2644941 | 7.19725 | 58049.740 | 11.89 |
| ^3B2u | 3 | 0.2822485 | 7.68037 | 61946.393 | 0.15 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2337389 | 6.36036 | 51299.749 | 0.02 |
| ^1B1g | 2 | 0.2825893 | 7.68965 | 62021.190 | 0.86 |
| ^1B1g | 3 | 0.2967533 | 8.07507 | 65129.812 | 0.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1624024 | 4.41920 | 35643.214 | 0.19 |
| ^3B1g | 2 | 0.2143968 | 5.83403 | 47054.665 | 0.52 |
| ^3B1g | 3 | 0.3153108 | 8.58004 | 69202.715 | 2.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1359967 | 3.70066 | 29847.824 | 96.28 |
| ^1B1u | 2 | 0.1496684 | 4.07268 | 32848.415 | 96.56 |
| ^1B1u | 3 | 0.3745641 | 10.19241 | 82207.323 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0181452 | 0.49376 | 3982.403 | 99.38 |
| ^3B1u | 2 | 0.0776790 | 2.11375 | 17048.569 | 99.40 |
| ^3B1u | 3 | 0.2178063 | 5.92681 | 47802.960 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1499037 | 4.07909 | 32900.064 | 95.44 |
| ^1B2g | 2 | 0.2546424 | 6.92917 | 55887.546 | 96.22 |
| ^1B2g | 3 | 0.4746724 | 12.91649 | 104178.552 | 35.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1128822 | 3.07168 | 24774.776 | 98.97 |
| ^3B2g | 2 | 0.2182144 | 5.93792 | 47892.523 | 99.09 |
| ^3B2g | 3 | 0.4937225 | 13.43487 | 108359.568 | 21.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1499037 | 4.07909 | 32900.064 | 95.44 |
| ^1B3g | 2 | 0.2546424 | 6.92917 | 55887.546 | 96.22 |
| ^1B3g | 3 | 0.4746724 | 12.91649 | 104178.552 | 35.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1128822 | 3.07168 | 24774.776 | 98.97 |
| ^3B3g | 2 | 0.2182144 | 5.93792 | 47892.523 | 99.09 |
| ^3B3g | 3 | 0.4937225 | 13.43487 | 108359.568 | 21.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1153903 | 3.13993 | 25325.251 | 97.65 |
| ^1Au | 2 | 0.1359982 | 3.70070 | 29848.161 | 96.28 |
| ^1Au | 3 | 0.7130610 | 19.40338 | 156498.808 | 1.71 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0776739 | 2.11361 | 17047.442 | 99.40 |
| ^3Au | 2 | 0.1087520 | 2.95929 | 23868.305 | 98.96 |
| ^3Au | 3 | 0.6012101 | 16.35976 | 131950.366 | 1.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9805033764
2 ^1Ag -108.9049429276
3 ^1Ag -108.8560865879
1 ^3Ag -108.9762786129
2 ^3Ag -108.8464341204
3 ^3Ag -108.8013840386
1 ^1B3u -108.8871996324
2 ^1B3u -108.8442750548
3 ^1B3u -108.7988498138
1 ^3B3u -108.9342851607
2 ^3B3u -108.8741879139
3 ^3B3u -108.8564334558
1 ^1B2u -108.8871996324
2 ^1B2u -108.8442750548
3 ^1B2u -108.7988498138
1 ^3B2u -108.9342851607
2 ^3B2u -108.8741879139
3 ^3B2u -108.8564334559
1 ^1B1g -108.9049431354
2 ^1B1g -108.8560926535
3 ^1B1g -108.8419287318
1 ^3B1g -108.9762795590
2 ^3B1g -108.9242851610
3 ^3B1g -108.8233712182
1 ^1B1u -109.0026853006
2 ^1B1u -108.9890135982
3 ^1B1u -108.7641178662
1 ^3B1u -109.1205368294
2 ^3B1u -109.0610029972
3 ^3B1u -108.9208756806
1 ^1B2g -108.9887782718
2 ^1B2g -108.8840395923
3 ^1B2g -108.6640095789
1 ^3B2g -109.0257998081
2 ^3B2g -108.9204675999
3 ^3B2g -108.6449594694
1 ^1B3g -108.9887782718
2 ^1B3g -108.8840395923
3 ^1B3g -108.6640095789
1 ^3B3g -109.0257998081
2 ^3B3g -108.9204675999
3 ^3B3g -108.6449594694
1 ^1Au -109.0232916593
2 ^1Au -109.0026837646
3 ^1Au -108.4256209478
1 ^3Au -109.0610081290
2 ^3Au -109.0299299902
3 ^3Au -108.5374718807
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 13565.581 3546.021
Date and time (Linux) : Wed Oct 9 09:36:07 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 46 minutes 6 seconds
Total wall time used in DALTON: 59 minutes 6 seconds
Date and time (Linux) : Wed Oct 9 09:36:07 2019
Host name : nazare079.cluster
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