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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:30:40 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 1.25000000 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 1.2500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
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: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.253938 0.000000 1.000000 0.000000
IC 12.253938 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41242.17 MHz ( 1.375691 cm-1)
@ Nuclear repulsion energy : 19.600000000000 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 0.35 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.678883 -1.278400 -0.515244
Huckel EHT eigenvalues for symmetry : 2
-0.611212
Huckel EHT eigenvalues for symmetry : 3
-0.611212
Huckel EHT eigenvalues for symmetry : 5
-15.679149 -0.838869 -0.287055
Huckel EHT eigenvalues for symmetry : 6
-0.406188
Huckel EHT eigenvalues for symmetry : 7
-0.406188
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:30:40 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.645846410 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012528
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.843432423 3.70D-01 -1.98D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007981
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.850093388 8.17D-02 -6.66D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010734
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.850668714 1.75D-02 -5.75D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010042
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.850699782 3.22D-03 -3.11D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010181
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.850700910 3.51D-04 -1.13D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010155
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.850700920 3.02D-05 -9.92D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.850700920 4.91D-06 -9.22D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.850700920 5.34D-07 -2.70D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.850700920070 5.34D-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 -15.75076626 -1.32168267 -0.60691135 0.39061307 0.57050317
1.06769614 1.64069997 1.95746786 2.89112597 3.81551919
4.16938110 4.74130494 5.65099033 6.40965327 8.43180554
11.61793467
2 B3u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243
4.06132517 5.11489742 5.44836714
3 B2u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243
4.06132517 5.11489742 5.44836714
4 B1g 1.06769614 3.81551919 4.74130494
5 B1u -15.74948920 -0.84584444 0.36542383 0.61007007 0.83590134
1.43125382 1.79894351 2.01865104 4.28583115 4.64256208
4.74124271 4.97319270 6.19115029 9.11741752 11.79722746
12.22065872
6 B2g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569
4.98044821 5.76161341 6.11788817
7 B3g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569
4.98044821 5.76161341 6.11788817
8 Au 1.43125382 4.74124271 4.97319270
E(LUMO) : 0.06311233 au (symmetry 7)
- E(HOMO) : -0.53295569 au (symmetry 3)
------------------------------------------
gap : 0.59606802 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.154 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.850700920070
@ Nuclear repulsion: 19.600000000000
@ Electronic energy: -128.450700920070
@ Final gradient norm: 0.000000533686
Date and time (Linux) : Wed Oct 9 09:30:40 2019
Host name : nazare078.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 0.7047 -0.0120 0.0055 0.0265 -0.0424 -0.0000 -0.2715
2 N :s -0.0094 0.6223 0.2443 -0.2103 -0.1207 -0.0000 -1.3939
3 N :s 0.0029 0.0025 -0.0087 -0.5677 -0.0421 0.0000 0.7806
4 N :s 0.0003 -0.1003 0.1595 2.2520 -0.0184 0.0000 -1.3455
5 N :pz -0.0042 -0.2350 0.6799 -0.1276 0.0104 0.0000 0.1724
6 N :pz 0.0030 0.0226 -0.0349 -0.0751 0.9735 -0.0000 -0.7059
7 N :pz 0.0012 0.0555 -0.0592 0.0239 -1.1610 0.0000 0.6077
8 N :dxx 0.0007 -0.0020 0.0018 -0.0616 0.0057 0.0058 0.1024
9 N :dyy 0.0007 -0.0020 0.0018 -0.0616 0.0057 -0.0058 0.1024
10 N :dzz 0.0010 0.0088 -0.0099 -0.0673 -0.0196 0.0000 0.0990
11 N :dxx 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 -0.3206 0.8518
12 N :dyy 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 0.3206 0.8518
13 N :dzz 0.0014 0.0121 -0.0211 -0.4354 -0.0392 0.0000 0.2407
14 N :fxxz -0.0001 0.0003 0.0001 -0.0022 -0.0640 0.0057 0.0379
15 N :fyyz -0.0001 0.0003 0.0001 -0.0022 -0.0640 -0.0057 0.0379
16 N :fzzz -0.0001 -0.0030 0.0031 0.0075 -0.0633 -0.0000 0.0374
Orbital 8 9 10 11 12 13
1 N :s 0.5341 -0.0749 -0.0000 -0.0141 0.0000 0.1083
2 N :s 2.5024 -0.3628 -0.0000 -0.2818 0.0000 0.4793
3 N :s -0.5221 -0.0253 0.0000 0.1177 -0.0000 -0.0299
4 N :s 0.0350 0.2291 0.0000 -0.2871 -0.0000 -0.2560
5 N :pz 0.6180 2.9488 0.0000 0.7725 -0.0000 0.4236
6 N :pz -1.3366 -4.2435 -0.0000 -0.3369 0.0000 -3.5697
7 N :pz 0.3697 -0.3649 0.0000 -0.0835 -0.0000 0.5464
8 N :dxx -0.0857 0.0089 0.0199 -0.1367 -0.4110 -0.1729
9 N :dyy -0.0857 0.0089 -0.0199 -0.1367 0.4110 -0.1729
10 N :dzz -0.0819 -0.0126 0.0000 0.3570 -0.0000 0.3089
11 N :dxx -0.2986 -0.0183 -0.0542 0.2592 0.1857 0.1284
12 N :dyy -0.2986 -0.0183 0.0542 0.2592 -0.1857 0.1284
13 N :dzz -0.8365 0.1397 -0.0000 -0.1028 -0.0000 -0.2490
14 N :fxxz 0.0854 0.2211 -0.3263 0.0740 -0.0082 0.4431
15 N :fyyz 0.0854 0.2211 0.3263 0.0740 0.0082 0.4431
16 N :fzzz 0.0680 0.3372 0.0000 -0.1360 0.0000 0.5568
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754
2 N :px -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536
3 N :px 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333
4 N :dxz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803
5 N :dxz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807
6 N :fxxx 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044
7 N :fxyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044
8 N :fxzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 0.0000 0.2439
Orbital 8
1 N :px -0.8536
2 N :px 4.7678
3 N :px -0.2223
4 N :dxz 0.0148
5 N :dxz 0.0331
6 N :fxxx -0.7030
7 N :fxyy -0.7030
8 N :fxzz -0.6070
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754
2 N :py -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536
3 N :py 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333
4 N :dyz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803
5 N :dyz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807
6 N :fxxy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044
7 N :fyyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044
8 N :fyzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 -0.0000 0.2439
Orbital 8
1 N :py -0.8536
2 N :py 4.7678
3 N :py -0.2223
4 N :dyz 0.0148
5 N :dyz 0.0331
6 N :fxxy -0.7030
7 N :fyyy -0.7030
8 N :fyzz -0.6070
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0115 -0.0399 0.8219
2 N :dxy 0.6412 0.1084 -0.3714
3 N :fxyz -0.0114 0.6526 0.0163
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7037 0.0024 0.0022 -0.0310 -0.1191 -0.0000 -0.1657
2 N :s -0.0133 0.6923 -0.3765 -0.0155 -0.7515 0.0000 -0.9375
3 N :s 0.0037 0.0115 -0.1401 -0.5618 -0.8067 -0.0000 0.7893
4 N :s -0.0024 0.0073 -1.8522 3.9921 10.0811 0.0000 0.4028
5 N :pz -0.0050 0.2637 0.2716 -0.6850 0.5197 -0.0000 -0.7485
6 N :pz 0.0086 -0.0252 -0.0094 -0.0747 -0.0612 0.0000 -0.6403
7 N :pz 0.0034 -0.0286 1.9593 -0.4926 -4.3189 -0.0000 -1.0008
8 N :dxx 0.0009 0.0022 -0.0233 -0.0534 -0.0722 0.0071 0.0968
9 N :dyy 0.0009 0.0022 -0.0233 -0.0534 -0.0722 -0.0071 0.0968
10 N :dzz 0.0009 -0.0010 -0.0019 -0.0614 -0.0779 -0.0000 0.0735
11 N :dxx 0.0018 0.0053 -0.0701 -0.3930 -0.7062 -0.4065 0.4389
12 N :dyy 0.0018 0.0053 -0.0701 -0.3930 -0.7062 0.4065 0.4389
13 N :dzz 0.0002 0.0020 -0.2461 -0.5533 -0.2443 -0.0000 1.5279
14 N :fxxz -0.0004 0.0011 0.0073 0.0096 0.0109 -0.0044 -0.0053
15 N :fyyz -0.0004 0.0011 0.0073 0.0096 0.0109 0.0044 -0.0053
16 N :fzzz -0.0003 0.0009 0.0224 0.0118 -0.0480 -0.0000 -0.0650
Orbital 8 9 10 11 12
1 N :s -0.3551 -0.0521 0.0310 0.0000 -0.0000
2 N :s -1.8856 -0.2443 0.3217 0.0000 -0.0000
3 N :s 1.0483 0.4537 0.1979 -0.0000 0.0000
4 N :s -7.1751 -0.4129 2.5194 0.0000 -0.0000
5 N :pz 0.4204 2.3185 0.8800 0.0000 0.0000
6 N :pz -0.0141 -3.9978 -0.8066 -0.0000 -0.0000
7 N :pz 2.6353 -0.7407 -1.8587 0.0000 0.0000
8 N :dxx 0.1206 0.0214 0.1700 0.3030 -0.2910
9 N :dyy 0.1206 0.0214 0.1700 -0.3030 0.2910
10 N :dzz 0.1269 0.0633 -0.2489 0.0000 0.0000
11 N :dxx 1.1636 0.2632 -0.2078 -0.1254 0.2346
12 N :dyy 1.1636 0.2632 -0.2078 0.1254 -0.2346
13 N :dzz 0.2260 0.7385 0.9739 -0.0000 -0.0000
14 N :fxxz 0.0180 -0.0518 -0.0699 -0.2607 -0.3048
15 N :fyyz 0.0180 -0.0518 -0.0699 0.2607 0.3048
16 N :fzzz 0.0462 0.3118 -0.3650 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351
2 N :px -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022
3 N :px 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359
4 N :dxz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859
5 N :dxz 0.0105 -0.0824 1.2762 -0.3609 0.0000 0.8697 0.0575
6 N :fxxx 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863
7 N :fxyy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863
8 N :fxzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025
Orbital 8
1 N :px -1.6161
2 N :px 4.6644
3 N :px 0.2551
5 N :dxz -0.9925
6 N :fxxx -0.6054
7 N :fxyy -0.6054
8 N :fxzz 0.1768
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351
2 N :py -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022
3 N :py 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359
4 N :dyz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859
5 N :dyz 0.0105 -0.0824 1.2762 -0.3609 -0.0000 0.8697 0.0575
6 N :fxxy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863
7 N :fyyy 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863
8 N :fyzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025
Orbital 8
1 N :py -1.6161
2 N :py 4.6644
3 N :py 0.2551
5 N :dyz -0.9925
6 N :fxxy -0.6054
7 N :fyyy -0.6054
8 N :fyzz 0.1768
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0141 -0.6060 0.5820
2 N :dxy 0.8131 0.2509 -0.4691
3 N :fxyz 0.0087 0.5214 0.6096
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:30:40 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7508
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7495
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.3032553752349685
Iter. 1: Coupled cluster CC2 energy : -109.3023793798373333
Iter. 2: Coupled cluster CC2 energy : -109.3172185984643079
Iter. 3: Coupled cluster CC2 energy : -109.3206376024637052
Iter. 4: Coupled cluster CC2 energy : -109.3205812263781525
Iter. 5: Coupled cluster CC2 energy : -109.3205914114811179
Iter. 6: Coupled cluster CC2 energy : -109.3205983037195068
Iter. 7: Coupled cluster CC2 energy : -109.3205990435332779
Iter. 8: Coupled cluster CC2 energy : -109.3205990311171263
Iter. 9: Coupled cluster CC2 energy : -109.3205989179786002
Iter. 10: Coupled cluster CC2 energy : -109.3205989265736235
CC2 energy converged to within 0.10D-07 is -109.320598926574
Final 2-norm of the CC vector function: 4.15546758D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507009201
Total MP2 energy: -109.3032553752
Total CC2 energy: -109.3205989266
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6420054900 17.4698580521
2 0.7587582510 20.6468622900
3 0.7790444308 21.1988773238
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.678593436617660
@@ 1 2 -108.561840675590375
@@ 1 3 -108.541554495748173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5329 %
Double Excitation Contribution : 6.4671 %
||T1||/||T2|| : 3.8030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.955962 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | 4249 | -0.053249 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.113563 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.113563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193425
Printed all double excitations greater than 0.050861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0018 %
Double Excitation Contribution : 9.9982 %
||T1||/||T2|| : 3.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.198334 |
| 3 3 | 1 1 | 34 | | -0.198334 |
| 5 5 | 1 1 | 41 | | 0.881246 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.077223 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.069158 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.146381 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.069158 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.146381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.189739
Printed all double excitations greater than 0.063240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2716 %
Double Excitation Contribution : 5.7284 %
||T1||/||T2|| : 4.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.684374 |
| 3 3 | 1 1 | 34 | | -0.684374 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.088181 |
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.091796 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.088181 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.091796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194187
Printed all double excitations greater than 0.047868
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6083687222 16.5545550404
2 0.7171230438 19.5139106714
3 0.7646006919 20.8058431943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.712230204401251
@@ 1 2 -108.603475882747929
@@ 1 3 -108.555998234680260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8610 %
Double Excitation Contribution (+/-): 0.7734 % / 1.3656 %
||T1||/||T2|| : 6.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.969668 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.040914 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.040914 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.034250 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.053932 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.053932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7351 %
Double Excitation Contribution (+/-): 0.8827 % / 1.3822 %
||T1||/||T2|| : 6.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.243222 |
| 2 2 | 1 1 | 27 | | -0.342905 |
| 3 3 | 1 1 | 34 | | -0.342905 |
| 5 5 | 1 1 | 41 | | -0.784845 |
| 5 5 | 2 1 | 42 | | 0.199636 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.030605 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.042716 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.052937 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.030605 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.042716 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.052937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2562 %
Double Excitation Contribution (+/-): 0.7607 % / 0.9831 %
||T1||/||T2|| : 7.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.235695 |
| 2 2 | 1 1 | 27 | | 0.595162 |
| 3 3 | 1 1 | 34 | | 0.595162 |
| 5 5 | 1 1 | 41 | | -0.403177 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | 0.028406 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | 0.028406 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.057212 |
| 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | -0.028420 |
| 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | -0.028420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026411
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4786248017 13.0240433710
2 0.6714152240 18.2701376246
3 0.7531608320 20.4945487714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.841974124889546
@@ 2 2 -108.649183702577147
@@ 2 3 -108.567438094574470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8965 %
Double Excitation Contribution : 12.1035 %
||T1||/||T2|| : 2.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.923763 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200390 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162310 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.097594 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.080938 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.071167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.187506
Printed all double excitations greater than 0.069580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4820 %
Double Excitation Contribution : 3.5180 %
||T1||/||T2|| : 5.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.979607 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067255 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047583 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.048720 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.042045 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.052234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1140 %
Double Excitation Contribution : 6.8860 %
||T1||/||T2|| : 3.6772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.953499 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.058080 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.081023 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.068854 |
| 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.060230 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.101222 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3937775516 10.7152322492
2 0.6460791249 17.5807072984
3 0.7443784711 20.2555685741
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.926821374997928
@@ 2 2 -108.674519801647037
@@ 2 3 -108.576220455498259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4929 %
Double Excitation Contribution (+/-): 0.6404 % / 1.8667 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.974102 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.054961 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.054468 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.072044 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.037386 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.034790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.3239 % / 0.7122 %
||T1||/||T2|| : 9.7735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.976777 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023121 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.021256 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.022979 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.021318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3754 %
Double Excitation Contribution (+/-): 0.7884 % / 1.8362 %
||T1||/||T2|| : 6.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.968869 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.037047 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038719 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.043739 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.033890 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.040094 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.032969 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.049335 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.050288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4786248017 13.0240433710
2 0.6714152240 18.2701376246
3 0.7531608320 20.4945487714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.841974124889546
@@ 3 2 -108.649183702577147
@@ 3 3 -108.567438094574456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8965 %
Double Excitation Contribution : 12.1035 %
||T1||/||T2|| : 2.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.923763 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162310 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200390 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.071167 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.080938 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.097594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.187506
Printed all double excitations greater than 0.069580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4820 %
Double Excitation Contribution : 3.5180 %
||T1||/||T2|| : 5.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.979607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067255 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047583 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.042045 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.048720 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.052234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1140 %
Double Excitation Contribution : 6.8860 %
||T1||/||T2|| : 3.6772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.953499 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.058080 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.068854 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.081023 |
| 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.060230 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.099936 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.101222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052483
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3937775516 10.7152322492
2 0.6460791249 17.5807072984
3 0.7443784711 20.2555685741
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.926821374997928
@@ 3 2 -108.674519801647037
@@ 3 3 -108.576220455498259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4929 %
Double Excitation Contribution (+/-): 0.6404 % / 1.8667 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.974102 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.072044 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.054961 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.034790 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.037386 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.054468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.3239 % / 0.7122 %
||T1||/||T2|| : 9.7735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.976777 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023121 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.022979 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.021318 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.021256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3754 %
Double Excitation Contribution (+/-): 0.7884 % / 1.8362 %
||T1||/||T2|| : 6.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.968869 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.037047 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038719 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.033890 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.043739 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.032969 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.040094 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.050288 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7790446150 21.1988823360
2 0.7849372981 21.3592303985
3 1.1534336355 31.3865258151
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.541554311553725
@@ 4 2 -108.535661628504542
@@ 4 3 -108.167165291117243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5549 %
Double Excitation Contribution : 7.4451 %
||T1||/||T2|| : 3.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.678139 |
| 3 2 | 1 1 | 7 | | 0.678089 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.094469 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.055600 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.065921 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.080273 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.094474 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.080278 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.065926 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.055605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3323 %
Double Excitation Contribution : 6.6677 %
||T1||/||T2|| : 3.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.681069 |
| 3 2 | 1 1 | 7 | | 0.681077 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.081419 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.056190 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.059808 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.081419 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.081418 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.081417 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059808 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.056190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193217
Printed all double excitations greater than 0.051644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1350 %
Double Excitation Contribution : 81.8650 %
||T1||/||T2|| : 0.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.106967 |
| 2 3 | 2 1 | 15 | | 0.279922 |
| 3 2 | 1 1 | 7 | | 0.106959 |
| 3 2 | 2 1 | 8 | | 0.279901 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.477770 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.422090 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.477799 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.422127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.085170
Printed all double excitations greater than 0.180959
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7705237110 20.9670167420
2 0.7849111160 21.3585179492
3 1.1557120136 31.4485236386
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.550075215607052
@@ 4 2 -108.535687810534526
@@ 4 3 -108.164886912956788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2705 %
Double Excitation Contribution (+/-): 0.2656 % / 1.4640 %
||T1||/||T2|| : 7.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.698811 |
| 3 2 | 1 1 | 7 | | 0.698810 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.040181 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.030239 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.033127 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.040181 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.033127 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.030240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.2769 % / 1.7902 %
||T1||/||T2|| : 6.8832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.697652 |
| 3 2 | 1 1 | 7 | | 0.697657 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.049079 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.034112 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.034355 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.049079 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.034354 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.034113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6962 %
Double Excitation Contribution (+/-): 0.1586 % / 51.1452 %
||T1||/||T2|| : 0.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.143827 |
| 2 3 | 2 1 | 15 | | 0.455956 |
| 3 2 | 1 1 | 7 | | 0.143888 |
| 3 2 | 2 1 | 8 | | 0.456114 |
| 4 1 | 1 2 | 4 | | 0.158235 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.383777 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.326641 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.383625 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.326532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.139565
Printed all double excitations greater than 0.143253
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2977822661 8.1030676537
2 0.4548089877 12.3759821066
3 0.6216965590 16.9172239292
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.022816660474078
@@ 5 2 -108.865789938867451
@@ 5 3 -108.698902367566106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4670 %
Double Excitation Contribution : 2.5330 %
||T1||/||T2|| : 6.2032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.692340 |
| 7 3 | 1 1 | 37 | | -0.692340 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035308 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035308 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.037348 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.037348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9683 %
Double Excitation Contribution : 3.0317 %
||T1||/||T2|| : 5.6555
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 | | -0.328191 |
| 5 1 | 2 2 | 16 | | 0.295564 |
| 6 2 | 1 1 | 29 | | 0.607364 |
| 7 3 | 1 1 | 37 | | 0.607364 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.037736 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.037736 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036746 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1651 %
Double Excitation Contribution : 5.8349 %
||T1||/||T2|| : 4.0172
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 | | 0.917144 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.054897 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073260 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101328 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048311
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1899533861 5.1688945709
2 0.2332348591 6.3466433623
3 0.5488507251 14.9349879547
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.130645540484238
@@ 5 2 -109.087364067466595
@@ 5 3 -108.771748201469933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4415 %
Double Excitation Contribution (+/-): 0.1879 % / 0.3705 %
||T1||/||T2|| : 13.3441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.692567 |
| 7 3 | 1 1 | 37 | | 0.692567 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004102 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003164 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003164 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004102 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006658 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006217 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003634 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006658 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006217 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003634 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006413 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004197 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011641 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006446 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004157 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004384 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003610 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004504 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013717 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003610 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004504 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003538 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003385 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009041 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011641 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011683 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006446 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004752 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004157 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009532 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004710 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013717 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006413 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004197 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004384 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004222 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003389 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004222 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003389 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003129 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005296 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004452 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004452 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009493 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003613 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009493 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003613 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003282 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003845 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005082 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.007124 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003227 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004425 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009622 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007978 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003710 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004351 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009622 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008076 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003582 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003129 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005296 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009493 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004452 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003613 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009493 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003613 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003845 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003282 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004452 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009622 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004425 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005082 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007124 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003227 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008076 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007978 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003710 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004351 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009622 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003582 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009041 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011683 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004752 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009532 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004710 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003538 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4084 %
Double Excitation Contribution (+/-): 0.1437 % / 0.4479 %
||T1||/||T2|| : 12.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.695388 |
| 7 3 | 1 1 | 37 | | 0.695388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003754 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003249 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003249 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003754 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003164 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006624 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006486 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003630 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003164 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006624 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006486 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003630 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006614 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004217 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010012 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013711 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005059 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003102 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011378 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003124 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005353 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004242 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003453 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004109 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004717 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014038 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003109 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003972 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004066 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003453 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004109 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004717 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003972 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004066 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.011093 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010012 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007656 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013711 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004421 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005059 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011378 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003183 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003124 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005353 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014038 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006614 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004217 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003109 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004242 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003102 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003888 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003327 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003888 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003327 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003159 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005276 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003107 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004083 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009447 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003626 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003443 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003398 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004011 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.005093 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.007362 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | -0.003197 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004625 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003867 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009299 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004226 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008911 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003961 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003822 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004801 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003090 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003945 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003537 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003159 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005276 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003443 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004083 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003107 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009447 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003626 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004011 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003945 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004625 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005093 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007362 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003197 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003961 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003867 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004226 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008911 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003822 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004801 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.003090 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009299 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003537 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004955 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004755 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003667 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004809 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004893 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004955 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004755 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011093 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007656 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004421 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003183 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003667 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004809 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3361 %
Double Excitation Contribution (+/-): 0.5563 % / 1.1076 %
||T1||/||T2|| : 7.6876
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 | | 0.914781 |
| 5 1 | 2 2 | 16 | | -0.327801 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047047 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047047 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036532 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025799
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634668332 7.1692972240
2 0.6283724168 17.0988832594
3 0.8105408079 22.0559373417
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.057132093402586
@@ 6 2 -108.692226509812841
@@ 6 3 -108.510058118669605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5306 %
Double Excitation Contribution : 5.4694 %
||T1||/||T2|| : 4.1573
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 | | 0.962091 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.067534 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123880 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1244 %
Double Excitation Contribution : 2.8756 %
||T1||/||T2|| : 5.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.925300 |
| 5 2 | 2 1 | 18 | | -0.277982 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.035322 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.041020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8763 %
Double Excitation Contribution : 5.1237 %
||T1||/||T2|| : 4.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.283971 |
| 5 2 | 2 1 | 18 | | 0.912894 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.078429 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.056026 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.091037 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045271
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2238845339 6.0922080709
2 0.5841055853 15.8943215003
3 0.7897027596 21.4889052031
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.096714392663728
@@ 6 2 -108.736493341289702
@@ 6 3 -108.530896166973491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5500 %
Double Excitation Contribution (+/-): 0.4478 % / 1.0022 %
||T1||/||T2|| : 8.2440
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 | | 0.981080 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025774 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.038595 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049902 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.038487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2740 %
Double Excitation Contribution (+/-): 0.1806 % / 0.5453 %
||T1||/||T2|| : 11.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.890014 |
| 5 2 | 2 1 | 18 | | -0.357058 |
| 5 2 | 3 1 | 19 | | 0.218399 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004279 |
| 5 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003421 |
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.006677 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008278 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003638 |
| 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.003706 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008278 |
| 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003889 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003736 |
| 5 2 1 1 | 14 3 2 2 | 28 10 | (-) 541 | -0.003418 |
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.006584 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.004914 |
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.003836 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005044 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012278 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003898 |
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | 0.005576 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006045 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010313 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.006604 |
| 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004427 |
| 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003685 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.015671 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (+) 1096 | 0.003428 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004717 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004172 |
| 5 1 1 2 | 14 6 2 1 | 28 20 | (+) 1111 | -0.003524 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.003824 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003613 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.007012 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.007896 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.006839 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.009258 |
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004537 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.003890 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.009405 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011141 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.006805 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.006229 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004136 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.005755 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.006446 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.008017 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004116 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.006157 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.005411 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.006921 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | 0.007560 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009665 |
| 1 1 5 2 | 3 6 1 1 | 47 20 | (-) 1130 | 0.003807 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.010198 |
| 1 1 5 2 | 11 11 1 1 | 55 25 | (+) 1423 | 0.003784 |
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004164 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.008268 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004032 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | -0.005632 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.003542 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.014095 |
| 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.005566 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.005041 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004079 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.009102 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.006925 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.008221 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003487 |
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | -0.003453 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.008984 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.009103 |
| 6 1 1 1 | 7 13 2 2 | 15 26 | (-) 3181 | -0.003707 |
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004489 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.003815 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003450 |
| 5 1 2 1 | 9 9 1 2 | 25 22 | (+) 3031 | -0.004820 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.003864 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004972 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003732 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.009029 |
| 5 1 2 1 | 3 10 1 2 | 19 23 | (-) 3065 | 0.003425 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.006905 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004057 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.008098 |
| 5 1 2 1 | 13 10 1 2 | 29 23 | (-) 3075 | 0.004905 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | -0.003803 |
| 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003666 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.004923 |
| 5 1 2 1 | 10 12 1 2 | 26 25 | (+) 3152 | 0.003429 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.008041 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008440 |
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.005739 |
| 5 1 2 1 | 1 13 1 2 | 17 26 | (+) 3183 | 0.003708 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011408 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008249 |
| 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004867 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | 0.005616 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.012193 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.003532 |
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.006830 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006594 |
| 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003537 |
| 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | -0.003835 |
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | -0.004372 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.004829 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | 0.003805 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.004829 |
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004657 |
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004098 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.010586 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004070 |
| 7 3 1 2 | 5 6 1 1 | 5 12 | (+) 4771 | 0.003599 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.007198 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.006094 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004972 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003732 |
| 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | -0.003923 |
| 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003838 |
| 8 3 1 1 | 3 5 2 2 | 6 12 | (-) 5527 | 0.003631 |
| 7 3 2 1 | 5 3 1 2 | 11 10 | (+) 5482 | 0.003546 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005173 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.012182 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.004336 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004738 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004355 |
| 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.004487 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.003956 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.006498 |
| 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003976 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.009148 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.006090 |
| 4 3 5 1 | 3 4 1 2 | 25 11 | (+) 5521 | -0.003459 |
| 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003814 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.003756 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004527 |
| 7 1 2 3 | 4 7 1 1 | 10 24 | (+) 5831 | 0.003784 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004537 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.004234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.003408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2513 %
Double Excitation Contribution (+/-): 0.4881 % / 1.2605 %
||T1||/||T2|| : 7.4958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.388887 |
| 5 2 | 2 1 | 18 | | 0.808189 |
| 6 1 | 1 1 | 1 | | 0.316470 |
| 6 1 | 2 2 | 10 | | 0.226584 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.031469 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.036948 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.028220 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.027807 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029355 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.031777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634668332 7.1692972240
2 0.6283724168 17.0988832594
3 0.8105408079 22.0559373417
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.057132093402586
@@ 7 2 -108.692226509812841
@@ 7 3 -108.510058118669590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5306 %
Double Excitation Contribution : 5.4694 %
||T1||/||T2|| : 4.1573
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 | | 0.962091 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.067534 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101920 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1244 %
Double Excitation Contribution : 2.8756 %
||T1||/||T2|| : 5.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.925300 |
| 5 3 | 2 1 | 21 | | -0.277982 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.035322 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.041020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8763 %
Double Excitation Contribution : 5.1237 %
||T1||/||T2|| : 4.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.283971 |
| 5 3 | 2 1 | 21 | | 0.912894 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.091037 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.051964 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.078429 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.056026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045271
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2238845339 6.0922080709
2 0.5841055853 15.8943215003
3 0.7897027596 21.4889052031
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.096714392663728
@@ 7 2 -108.736493341289687
@@ 7 3 -108.530896166973491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5500 %
Double Excitation Contribution (+/-): 0.4478 % / 1.0022 %
||T1||/||T2|| : 8.2440
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 | | 0.981080 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025774 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.038487 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049902 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.038595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2740 %
Double Excitation Contribution (+/-): 0.1806 % / 0.5453 %
||T1||/||T2|| : 11.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.890014 |
| 5 3 | 2 1 | 21 | | -0.357058 |
| 5 3 | 3 1 | 22 | | 0.218399 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004279 |
| 5 3 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003421 |
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.006677 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008278 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008278 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.003638 |
| 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.003706 |
| 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003889 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003736 |
| 5 3 1 1 | 14 3 2 2 | 28 10 | (-) 541 | -0.003418 |
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.006584 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.004914 |
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.003836 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005044 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012278 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003898 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006045 |
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.005576 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010313 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.003890 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011141 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.006229 |
| 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.005755 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.008017 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004116 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.006157 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.005411 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004537 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003685 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.006921 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | 0.007560 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009665 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.006604 |
| 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004427 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.010198 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.003824 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.015671 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (+) 1400 | 0.003428 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004717 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004172 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003613 |
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004164 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.007896 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.009258 |
| 1 1 5 3 | 3 8 1 1 | 47 25 | (+) 1415 | -0.003524 |
| 1 1 5 3 | 9 8 1 1 | 53 25 | (+) 1421 | -0.003784 |
| 1 1 5 3 | 9 8 1 1 | 53 25 | (-) 1421 | 0.003807 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.006446 |
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004098 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004972 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003732 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004070 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.008268 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004032 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011408 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003450 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.004829 |
| 5 1 3 1 | 8 13 1 2 | 27 26 | (+) 4113 | -0.004820 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.003864 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004972 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003732 |
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004489 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.003815 |
| 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004867 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | 0.005616 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.012193 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | -0.005632 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.003542 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.010586 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.009029 |
| 7 2 1 2 | 6 1 2 1 | 14 27 | (+) 4140 | -0.003599 |
| 7 2 1 2 | 6 1 2 1 | 14 27 | (-) 4140 | 0.003425 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.003532 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.005041 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004079 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.009102 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.006925 |
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.006830 |
| 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003487 |
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | -0.003453 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.007198 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.008984 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006594 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.009103 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.008221 |
| 8 2 2 2 | 1 4 1 1 | 17 30 | (-) 4263 | -0.003707 |
| 8 2 2 2 | 3 4 1 1 | 19 30 | (+) 4265 | 0.003708 |
| 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003537 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.014095 |
| 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.005566 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.006905 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004057 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.008098 |
| 5 2 3 2 | 12 1 1 1 | 31 27 | (-) 4157 | 0.004905 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | -0.003803 |
| 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003666 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.006094 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008249 |
| 5 2 3 2 | 9 3 1 1 | 28 29 | (+) 4234 | 0.003429 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.008041 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008440 |
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.005739 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.004829 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | 0.003805 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.004923 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | 0.003923 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | -0.004372 |
| 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | -0.003835 |
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004657 |
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.004234 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004527 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.009405 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.006805 |
| 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004136 |
| 8 1 1 2 | 1 10 2 1 | 4 24 | (+) 5825 | -0.003459 |
| 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003814 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.009148 |
| 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003838 |
| 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003976 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.012182 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.004336 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004738 |
| 7 1 2 2 | 6 10 1 1 | 12 24 | (+) 5833 | 0.003784 |
| 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.004487 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.006498 |
| 6 1 3 2 | 1 8 1 1 | 15 22 | (+) 5786 | 0.003546 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005173 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.007012 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004355 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.003956 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.006839 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004537 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.006090 |
| 4 1 5 2 | 1 10 1 1 | 23 24 | (-) 5844 | 0.003631 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.003756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.003408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2513 %
Double Excitation Contribution (+/-): 0.4881 % / 1.2605 %
||T1||/||T2|| : 7.4958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.388887 |
| 5 3 | 2 1 | 21 | | 0.808189 |
| 7 1 | 1 1 | 1 | | 0.316470 |
| 7 1 | 2 2 | 10 | | 0.226584 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029355 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.031777 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.036948 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.027807 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.031469 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.028220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2728068248 7.4234513245
2 0.2977823788 8.1030707202
3 0.9110490104 24.7909046563
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.047792101783401
@@ 8 2 -109.022816547785666
@@ 8 3 -108.409549916166114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8943 %
Double Excitation Contribution : 2.1057 %
||T1||/||T2|| : 6.8184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.692438 |
| 7 2 | 1 1 | 7 | | 0.692445 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007525 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007525 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006514 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006515 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.006494 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.006494 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.013237 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.013192 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | -0.007205 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.013236 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.013192 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | 0.007204 |
| 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | -0.005894 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009628 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025777 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.020374 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.009048 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007363 |
| 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | 0.005894 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022424 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024540 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.010003 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007363 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009928 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012765 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006238 |
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006391 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012090 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006923 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006560 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012090 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006924 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006561 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012764 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006238 |
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006391 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006782 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009627 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022425 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024540 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.010004 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007363 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025776 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.020373 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.009047 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007363 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009929 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007872 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006782 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007871 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006433 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006109 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010921 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019983 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009058 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007414 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019983 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007414 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008409 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009058 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008457 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008457 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008039 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008039 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006109 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019932 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006109 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.019932 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007280 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006433 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006109 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010921 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009058 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009058 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019984 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007414 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019983 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007414 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008409 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006109 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006109 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008457 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008039 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008457 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008039 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.019932 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019932 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007280 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009628 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011028 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007363 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013672 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006862 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007363 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014347 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006211 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009928 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007146 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009788 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008864 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009628 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006862 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007363 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011028 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007363 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006211 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009928 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007146 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009788 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008864 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014347 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.005804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4671 %
Double Excitation Contribution : 2.5329 %
||T1||/||T2|| : 6.2033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692343 |
| 7 2 | 1 1 | 7 | | 0.692338 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.037346 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.037345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1206 %
Double Excitation Contribution : 5.8794 %
||T1||/||T2|| : 4.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.679612 |
| 7 2 | 2 1 | 8 | | 0.679554 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.067384 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.079795 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.079788 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.067390 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.054219 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048495
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332347101 6.3466393075
2 0.2705049114 7.3608130757
3 0.9037167564 24.5913838761
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.087364216476686
@@ 8 2 -109.050094015138541
@@ 8 3 -108.416882170146494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4084 %
Double Excitation Contribution (+/-): 0.1437 % / 0.4479 %
||T1||/||T2|| : 12.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.695390 |
| 7 2 | 1 1 | 7 | | 0.695387 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003754 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003754 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003249 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003249 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003164 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003164 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006624 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006486 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003631 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006624 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006486 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003631 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.010943 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009351 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004446 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013107 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010973 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004830 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004604 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006219 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003296 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003276 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006219 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003183 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003296 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003276 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004604 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003327 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011092 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013107 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007656 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010973 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004422 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004831 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.010943 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009351 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004446 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003888 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003327 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003888 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003159 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005276 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009447 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003626 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003106 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003443 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003398 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004010 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004083 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.005093 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.007362 |
| 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003197 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004625 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004226 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003961 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008910 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003822 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004800 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009299 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003945 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004809 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.003090 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003867 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003537 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003159 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005276 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003106 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004083 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003443 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009447 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003626 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004010 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003398 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004625 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.005094 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.007362 |
| 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003197 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004226 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003961 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003867 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008911 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003822 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004800 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.003090 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003945 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004809 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009299 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003537 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004955 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004755 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003908 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003758 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004987 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003339 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003667 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006946 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003102 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004893 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003453 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004109 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004717 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004242 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004955 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004755 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011093 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007656 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003339 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004422 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003667 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003909 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003758 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003102 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004893 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003453 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004109 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004717 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004242 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006946 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003183 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.1753 % / 0.6060 %
||T1||/||T2|| : 11.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697028 |
| 7 2 | 1 1 | 7 | | -0.697007 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.018595 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.018595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4666 %
Double Excitation Contribution (+/-): 0.2981 % / 1.2353 %
||T1||/||T2|| : 8.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.691885 |
| 7 2 | 2 1 | 8 | | 0.691901 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.028676 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.034824 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.034826 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.028675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024766
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3205989265736235
Iter. 1: Coupled cluster CCSD energy : -109.2369641184104410
Iter. 2: Coupled cluster CCSD energy : -109.2645655053221816
Iter. 3: Coupled cluster CCSD energy : -109.2686630232364280
Iter. 4: Coupled cluster CCSD energy : -109.2712409288909328
Iter. 5: Coupled cluster CCSD energy : -109.2717418095958095
Iter. 6: Coupled cluster CCSD energy : -109.2718322885606455
Iter. 7: Coupled cluster CCSD energy : -109.2718587778805528
Iter. 8: Coupled cluster CCSD energy : -109.2718632005205563
Iter. 9: Coupled cluster CCSD energy : -109.2718628308018225
Iter. 10: Coupled cluster CCSD energy : -109.2718630250297593
Iter. 11: Coupled cluster CCSD energy : -109.2718629207726764
Iter. 12: Coupled cluster CCSD energy : -109.2718629932764713
Iter. 13: Coupled cluster CCSD energy : -109.2718629695810932
Iter. 14: Coupled cluster CCSD energy : -109.2718629858854911
Iter. 15: Coupled cluster CCSD energy : -109.2718629849685641
CCSD energy converged to within 0.10D-07 is -109.271862984969
Final 2-norm of the CC vector function: 1.99606404D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.3205989266
Total CCSD energy: -109.2718629850
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4785944555 13.0232176102
2 0.6198230519 16.8662432062
3 0.6241128762 16.9829752660
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.793268529437199
@@ 1 2 -108.652039933112533
@@ 1 3 -108.647750108720047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3853 %
Double Excitation Contribution : 98.6147 %
||T1||/||T2|| : 0.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.070051 |
| 2 2 | 2 1 | 28 | | -0.026685 |
| 3 3 | 1 1 | 34 | | 0.070051 |
| 3 3 | 2 1 | 35 | | -0.026685 |
| 5 5 | 1 1 | 41 | | -0.036392 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.378949 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.378949 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.764142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.023540
Printed all double excitations greater than 0.198610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4922 %
Double Excitation Contribution : 86.5078 %
||T1||/||T2|| : 0.3949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.249478 |
| 3 3 | 1 1 | 34 | | 0.249478 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403188 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.403188 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.462819 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.462819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.073464
Printed all double excitations greater than 0.186019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4813 %
Double Excitation Contribution : 89.5187 %
||T1||/||T2|| : 0.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.219512 |
| 3 3 | 1 1 | 34 | | 0.219512 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.429762 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.429762 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.440721 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.440721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.064750
Printed all double excitations greater than 0.189229
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6168483926 16.7852986102
2 0.6668241166 18.1452072377
3 0.7180750928 19.5398172415
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.655014592374002
@@ 1 2 -108.605038868354328
@@ 1 3 -108.553787892178534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3476 %
Double Excitation Contribution (+/-): 0.3410 % / 1.3115 %
||T1||/||T2|| : 7.7147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.966905 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.027446 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044508 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9503 %
Double Excitation Contribution (+/-): 43.6809 % / 4.3687 %
||T1||/||T2|| : 1.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.465882 |
| 3 3 | 1 1 | 34 | | -0.465882 |
| 5 5 | 1 1 | 41 | | -0.199808 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.637250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.144153
Printed all double excitations greater than 0.138636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2077 %
Double Excitation Contribution (+/-): 1.8766 % / 2.9157 %
||T1||/||T2|| : 4.4572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.339883 |
| 2 2 | 1 1 | 27 | | -0.249891 |
| 3 3 | 1 1 | 34 | | -0.249891 |
| 5 5 | 1 1 | 41 | | -0.784641 |
| 5 5 | 2 1 | 42 | | 0.247008 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047827 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047827 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.113304 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.072746 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.072746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043783
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4496973849 12.2368883175
2 0.6141066180 16.7106911276
3 0.6457924720 17.5729070745
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.822165600115312
@@ 2 2 -108.657756366994263
@@ 2 3 -108.626070513003484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9055 %
Double Excitation Contribution : 31.0945 %
||T1||/||T2|| : 1.4886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.817147 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.412443 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.170622 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.238408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.166019
Printed all double excitations greater than 0.111525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7046 %
Double Excitation Contribution : 75.2954 %
||T1||/||T2|| : 0.5728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.478424 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.455963 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.252189 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.632045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.099408
Printed all double excitations greater than 0.173546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0197 %
Double Excitation Contribution : 21.9803 %
||T1||/||T2|| : 1.8840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.188281 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.348339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.176658
Printed all double excitations greater than 0.093766
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3846287755 10.4662813882
2 0.5247611517 14.2794773169
3 0.5873868154 15.9836083141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.887234209474755
@@ 2 2 -108.747101833287630
@@ 2 3 -108.684476169555879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8015 %
Double Excitation Contribution (+/-): 0.1783 % / 3.0201 %
||T1||/||T2|| : 5.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.969072 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049025 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.103977 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.036946 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.038797 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.066600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4091 %
Double Excitation Contribution (+/-): 14.0150 % / 81.5759 %
||T1||/||T2|| : 0.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.071821 |
| 2 1 | 1 2 | 8 | | 0.170670 |
| 2 1 | 2 2 | 9 | | -0.051359 |
| 6 5 | 1 1 | 31 | | 0.056426 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.593187 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.360438 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.634401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.041996
Printed all double excitations greater than 0.195541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7043 %
Double Excitation Contribution (+/-): 38.3890 % / 52.9067 %
||T1||/||T2|| : 0.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.077287 |
| 6 5 | 1 1 | 31 | | 0.274614 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.600755 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.542336 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.439483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.059006
Printed all double excitations greater than 0.191098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4496973849 12.2368883175
2 0.6141066180 16.7106911276
3 0.6457924720 17.5729070745
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.822165600115298
@@ 3 2 -108.657756366994263
@@ 3 3 -108.626070513003484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9055 %
Double Excitation Contribution : 31.0945 %
||T1||/||T2|| : 1.4886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.817147 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.170622 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.412443 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.238408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.166019
Printed all double excitations greater than 0.111525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7046 %
Double Excitation Contribution : 75.2954 %
||T1||/||T2|| : 0.5728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.478424 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.455963 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.632045 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.252189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.099408
Printed all double excitations greater than 0.173546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0197 %
Double Excitation Contribution : 21.9803 %
||T1||/||T2|| : 1.8840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.188281 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.348339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.176658
Printed all double excitations greater than 0.093766
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3846287755 10.4662813882
2 0.5247611517 14.2794773169
3 0.5873868154 15.9836083141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.887234209474755
@@ 3 2 -108.747101833287616
@@ 3 3 -108.684476169555879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8015 %
Double Excitation Contribution (+/-): 0.1783 % / 3.0201 %
||T1||/||T2|| : 5.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.969072 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.103977 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049025 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.038797 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.036946 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.066600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4091 %
Double Excitation Contribution (+/-): 14.0150 % / 81.5759 %
||T1||/||T2|| : 0.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.071821 |
| 3 1 | 1 2 | 8 | | 0.170670 |
| 3 1 | 2 2 | 9 | | -0.051359 |
| 7 5 | 1 1 | 31 | | 0.056426 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.593187 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.360438 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.634401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.041996
Printed all double excitations greater than 0.195541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7043 %
Double Excitation Contribution (+/-): 38.3890 % / 52.9067 %
||T1||/||T2|| : 0.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.077287 |
| 7 5 | 1 1 | 31 | | 0.274614 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.542336 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.600755 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.439483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.059006
Printed all double excitations greater than 0.191098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5409315580 14.7194964571
2 0.6198229091 16.8662393210
3 0.6241126950 16.9829703331
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.730931426930482
@@ 4 2 -108.652040075892586
@@ 4 3 -108.647750290000417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0207 %
Double Excitation Contribution : 99.9793 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.010167 |
| 3 2 | 5 1 | 11 | | -0.010167 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488341 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488334 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488334 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.002876
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5989 %
Double Excitation Contribution : 92.4011 %
||T1||/||T2|| : 0.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.187226 |
| 3 2 | 1 1 | 7 | | -0.187226 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.649935 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.649935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.055132
Printed all double excitations greater than 0.192251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8349 %
Double Excitation Contribution : 94.1651 %
||T1||/||T2|| : 0.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.163781 |
| 3 2 | 1 1 | 7 | | 0.163781 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.649421 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.649421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.048311
Printed all double excitations greater than 0.194077
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4772877812 12.9876611918
2 0.5359797935 14.5847520898
3 0.6282616788 17.0958699272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.794575203812400
@@ 4 2 -108.735883191463714
@@ 4 3 -108.643601306131202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4599 %
Double Excitation Contribution (+/-): 0.0778 % / 99.4623 %
||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 | 14 | | -0.044915 |
| 3 2 | 1 1 | 7 | | -0.044915 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492372 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476651 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492372 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.013563
Printed all double excitations greater than 0.199540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0039 %
Double Excitation Contribution (+/-): 0.1928 % / 97.8034 %
||T1||/||T2|| : 0.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.095959 |
| 3 2 | 1 1 | 7 | | -0.095959 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.502923 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.458945 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.502923 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.458945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.028312
Printed all double excitations greater than 0.197986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6219 %
Double Excitation Contribution (+/-): 1.2720 % / 92.1061 %
||T1||/||T2|| : 0.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.173803 |
| 3 2 | 1 1 | 7 | | -0.173803 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.832196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8677
Printed all single excitations greater than 0.051466
Printed all double excitations greater than 0.193265
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2639548175 7.1825759531
2 0.4487233181 12.2103826126
3 0.6347568952 17.2726137539
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.007908167467818
@@ 5 2 -108.823139666874567
@@ 5 3 -108.637106089817181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9615 %
Double Excitation Contribution : 4.0385 %
||T1||/||T2|| : 4.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.686181 |
| 7 3 | 1 1 | 37 | | -0.686181 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.047500 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.046980 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.046980 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.047500 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.050762 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051582 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.050762 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.051582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2881 %
Double Excitation Contribution : 3.7119 %
||T1||/||T2|| : 5.0932
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 | | -0.345827 |
| 5 1 | 2 2 | 16 | | 0.326245 |
| 6 2 | 1 1 | 29 | | 0.589138 |
| 7 3 | 1 1 | 37 | | 0.589138 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051109 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8736 %
Double Excitation Contribution : 6.1264 %
||T1||/||T2|| : 3.9144
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 | | 0.895457 |
| 6 2 | 1 1 | 29 | | 0.201652 |
| 7 3 | 1 1 | 37 | | 0.201652 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.054210 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.054727 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065245 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079332 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079332 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052186 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.050383 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052186 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.050383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049503
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451216593 3.9489612283
2 0.1985069578 5.4016490978
3 0.5412110931 14.7271029938
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.126741325672697
@@ 5 2 -109.073356027142424
@@ 5 3 -108.730651891841006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4145 %
Double Excitation Contribution (+/-): 0.1641 % / 0.4214 %
||T1||/||T2|| : 13.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.692089 |
| 7 3 | 1 1 | 37 | | 0.692089 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004411 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003207 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003207 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004411 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006046 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003343 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006046 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003343 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006226 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003622 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003156 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005041 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003453 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004292 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004204 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004903 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008723 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003453 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003156 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004292 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004204 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004903 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003261 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007777 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006226 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010754 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003994 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008896 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004129 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008723 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005041 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003622 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004130 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003439 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004130 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003439 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003440 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003451 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006296 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003654 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006116 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003414 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006116 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003743 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011283 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003071 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003574 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003921 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011283 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003921 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003404 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004577 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003317 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004118 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003249 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004425 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003943 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006538 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003253 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004047 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003252 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011744 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012513 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004150 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003456 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005310 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004198 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011744 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003253 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007952 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003252 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003784 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004560 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003440 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003451 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006296 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011283 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003249 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004425 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006116 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003414 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003743 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003921 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003654 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011283 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003071 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003574 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003921 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004577 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003317 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003404 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004118 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006116 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003253 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011744 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004047 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003943 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006538 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003253 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007952 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003252 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012513 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003456 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005310 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004198 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011744 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003252 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004150 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003784 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004560 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007777 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010754 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003994 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008896 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004129 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.0938 % / 0.5628 %
||T1||/||T2|| : 12.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.694814 |
| 7 3 | 1 1 | 37 | | 0.694814 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004219 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003519 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003519 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004219 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006235 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006054 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003363 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006235 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006054 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003363 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.013692 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015381 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005602 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004011 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012363 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004834 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004209 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004158 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004982 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.008084 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003848 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003614 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004209 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004158 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004982 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003848 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003614 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003682 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.013692 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003734 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015381 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005602 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012363 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008084 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004834 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004011 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003799 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003799 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003548 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003469 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006185 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003665 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005747 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003453 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003476 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011522 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003608 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003996 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003695 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003661 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004309 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003446 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004074 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003584 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004354 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003383 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006382 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004058 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003918 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003271 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011602 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004978 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013009 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004206 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004814 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003421 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005566 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004392 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003491 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004147 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003552 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004510 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003548 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003469 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006185 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003695 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003584 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004354 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005747 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003453 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003476 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003665 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011522 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003608 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003996 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004309 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003446 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003661 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004074 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003491 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004147 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004058 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003383 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006382 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004814 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003918 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003271 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004978 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013009 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003421 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005566 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004392 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011602 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004206 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003552 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004510 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005151 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006319 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006147 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004862 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004826 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006963 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005151 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006319 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003682 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006147 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003734 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004862 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004826 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.003241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2995 %
Double Excitation Contribution (+/-): 0.2567 % / 1.4438 %
||T1||/||T2|| : 7.6030
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 | | 0.887458 |
| 5 1 | 2 2 | 16 | | -0.383179 |
| 5 1 | 3 2 | 17 | | 0.201056 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.038941 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.038941 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035110 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026081
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550410106 6.9400189294
2 0.5964937990 16.2314219445
3 0.7356138395 20.0170708172
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.016821974342548
@@ 6 2 -108.675369185929696
@@ 6 3 -108.536249145453326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2282 %
Double Excitation Contribution : 5.7718 %
||T1||/||T2|| : 4.0405
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 | | 0.960111 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.058030 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.138061 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083753 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7445 %
Double Excitation Contribution : 5.2555 %
||T1||/||T2|| : 4.2459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.895977 |
| 5 2 | 2 1 | 18 | | -0.306639 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.098797 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.050874 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194674
Printed all double excitations greater than 0.045850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5342 %
Double Excitation Contribution : 51.4658 %
||T1||/||T2|| : 0.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.148471 |
| 6 1 | 1 1 | 1 | | -0.645621 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.519608 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181251 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.380735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.139333
Printed all double excitations greater than 0.143479
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2100276020 5.7151417721
2 0.5519956373 15.0205653675
3 0.7188720351 19.5615031459
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.061835382991006
@@ 6 2 -108.719867347716061
@@ 6 3 -108.552990949832264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7087 %
Double Excitation Contribution (+/-): 0.2258 % / 1.0655 %
||T1||/||T2|| : 8.7432
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 | | 0.980700 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024111 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032028 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049541 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8914 %
Double Excitation Contribution (+/-): 0.1482 % / 0.9604 %
||T1||/||T2|| : 9.4446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.873778 |
| 5 2 | 2 1 | 18 | | -0.385758 |
| 5 2 | 3 1 | 19 | | 0.229667 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037491 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1695 %
Double Excitation Contribution (+/-): 5.9536 % / 44.8769 %
||T1||/||T2|| : 0.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.149056 |
| 6 1 | 1 1 | 1 | | 0.651613 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.357285 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.230121 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.508021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.140242
Printed all double excitations greater than 0.142591
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550410106 6.9400189294
2 0.5964937990 16.2314219445
3 0.7356138395 20.0170708172
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.016821974342534
@@ 7 2 -108.675369185929696
@@ 7 3 -108.536249145453326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2282 %
Double Excitation Contribution : 5.7718 %
||T1||/||T2|| : 4.0405
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 | | 0.960111 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.058030 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083753 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.138061 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7445 %
Double Excitation Contribution : 5.2555 %
||T1||/||T2|| : 4.2459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.895977 |
| 5 3 | 2 1 | 21 | | -0.306639 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.098797 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.050874 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.063021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194674
Printed all double excitations greater than 0.045850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5342 %
Double Excitation Contribution : 51.4658 %
||T1||/||T2|| : 0.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.148471 |
| 7 1 | 1 1 | 1 | | -0.645621 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181251 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.519608 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.380735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.139333
Printed all double excitations greater than 0.143479
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2100276020 5.7151417721
2 0.5519956373 15.0205653675
3 0.7188720351 19.5615031459
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.061835382990992
@@ 7 2 -108.719867347716061
@@ 7 3 -108.552990949832264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7087 %
Double Excitation Contribution (+/-): 0.2258 % / 1.0655 %
||T1||/||T2|| : 8.7432
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 | | 0.980700 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024111 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025503 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049541 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8914 %
Double Excitation Contribution (+/-): 0.1482 % / 0.9604 %
||T1||/||T2|| : 9.4446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.873778 |
| 5 3 | 2 1 | 21 | | -0.385758 |
| 5 3 | 3 1 | 22 | | 0.229667 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037491 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1695 %
Double Excitation Contribution (+/-): 5.9536 % / 44.8769 %
||T1||/||T2|| : 0.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.149056 |
| 7 1 | 1 1 | 1 | | 0.651613 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.230121 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.357285 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.508021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.140242
Printed all double excitations greater than 0.142591
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438014560 6.6341750897
2 0.2639548248 7.1825761525
3 0.8738751790 23.7793532466
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.028061528987351
@@ 8 2 -109.007908160138456
@@ 8 3 -108.397987805994859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2195 %
Double Excitation Contribution : 2.7805 %
||T1||/||T2|| : 5.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.689571 |
| 7 2 | 1 1 | 7 | | 0.689571 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007772 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007772 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011542 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011565 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011542 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011565 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012567 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.028727 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018337 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007789 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009354 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022983 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024429 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009367 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009354 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014083 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014781 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012816 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012816 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014781 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012567 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022983 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024429 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009367 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009354 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.028727 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018337 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007789 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009354 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014083 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007186 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007186 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006815 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007277 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012162 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022658 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011840 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007243 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007796 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022658 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007796 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007981 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006925 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008350 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011840 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010072 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010072 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009846 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009846 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006717 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023759 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006717 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023759 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007179 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009544 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006815 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007277 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012162 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011840 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011840 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007243 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022658 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007796 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022658 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007796 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007981 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006925 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008350 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006717 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006717 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010072 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009846 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010072 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009846 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023759 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023759 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007179 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009544 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012567 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.009815 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021361 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009354 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016467 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.015559 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.015269 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009354 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018432 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007558 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014083 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008331 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009876 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009739 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012567 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.015559 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.015269 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009354 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.009814 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021361 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009354 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007558 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014083 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008331 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009876 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009739 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018432 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.006670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9615 %
Double Excitation Contribution : 4.0385 %
||T1||/||T2|| : 4.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.686181 |
| 7 2 | 1 1 | 7 | | 0.686181 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050763 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051581 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050763 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8978 %
Double Excitation Contribution : 15.1022 %
||T1||/||T2|| : 2.3710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.644040 |
| 7 2 | 2 1 | 8 | | 0.644006 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.086889 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.113208 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.113204 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.086893 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.080917 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.080914 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.104790 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.121193 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.121197 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.104794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.184280
Printed all double excitations greater than 0.077723
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1985068332 5.4016457055
2 0.2343402198 6.3767217570
3 0.7761671541 21.1205826411
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.073356151804418
@@ 8 2 -109.037522765161398
@@ 8 3 -108.495695830877978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.0938 % / 0.5628 %
||T1||/||T2|| : 12.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.694814 |
| 7 2 | 1 1 | 7 | | 0.694813 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004219 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004219 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003519 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003519 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006234 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006054 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003363 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006234 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006054 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003363 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008307 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007696 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013473 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009646 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003958 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003983 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006892 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006892 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003983 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.003681 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013473 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003733 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009646 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003958 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008307 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007696 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003799 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003799 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003547 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003469 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006185 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011523 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003586 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004355 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003452 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003477 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003996 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003665 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003695 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003608 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003661 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004307 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003446 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004076 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005746 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003383 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006383 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004059 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004978 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004815 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013007 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004206 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003422 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005564 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003491 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011603 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004147 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004826 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004392 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003918 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003271 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003552 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004510 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003547 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003469 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006185 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003665 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003452 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005746 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003477 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003695 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003608 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011523 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003996 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004307 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003446 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003661 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004076 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003586 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004355 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004059 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003383 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006383 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003491 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004978 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004815 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003918 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013007 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003422 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005564 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004392 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004147 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004826 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011603 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003271 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004206 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003552 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004510 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005151 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006320 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007038 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005146 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.006363 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006385 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008705 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004012 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006964 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004210 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004158 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004983 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004835 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005151 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006320 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.003681 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.006363 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003733 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006385 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007038 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004012 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006964 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004210 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004158 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004983 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004835 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008705 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.003241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9430 %
Double Excitation Contribution (+/-): 0.1139 % / 0.9432 %
||T1||/||T2|| : 9.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.695439 |
| 7 2 | 1 1 | 7 | | -0.695439 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025355 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025899 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025355 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2644 %
Double Excitation Contribution (+/-): 0.5841 % / 96.1515 %
||T1||/||T2|| : 0.1837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.085681 |
| 8 1 | 1 2 | 4 | | -0.147245 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.676077 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.676077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.036135
Printed all double excitations greater than 0.196709
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2718629849685641
Iter. 1: Coupled cluster CC3 energy : -109.3087028338492388
Iter. 2: Coupled cluster CC3 energy : -109.3019323438953592
Iter. 3: Coupled cluster CC3 energy : -109.3031480344367736
Iter. 4: Coupled cluster CC3 energy : -109.3033477272852707
Iter. 5: Coupled cluster CC3 energy : -109.3034116685758477
Iter. 6: Coupled cluster CC3 energy : -109.3034501837564960
Iter. 7: Coupled cluster CC3 energy : -109.3034634179173565
Iter. 8: Coupled cluster CC3 energy : -109.3034658007163245
Iter. 9: Coupled cluster CC3 energy : -109.3034663070493338
Iter. 10: Coupled cluster CC3 energy : -109.3034663278485112
Iter. 11: Coupled cluster CC3 energy : -109.3034664491745502
Iter. 12: Coupled cluster CC3 energy : -109.3034664529695164
CC3 energy converged to within 0.10D-07 is -109.303466452970
Final 2-norm of the CC vector function: 2.08000230D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.2718629850
Total CC3 energy: -109.3034664530
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.624113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3946008231 10.7376346061
2 0.5227639693 14.2251312208
3 0.5409247179 14.7193103284
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.908865629900063
@@ 1 2 -108.780702483631870
@@ 1 3 -108.762541735034674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8739 %
Double Excitation Contribution : 99.1261 %
||T1||/||T2|| : 0.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.025589 |
| 2 2 | 1 1 | 27 | | 0.055603 |
| 2 2 | 2 1 | 28 | | -0.022280 |
| 3 3 | 1 1 | 34 | | 0.055603 |
| 3 3 | 2 1 | 35 | | -0.022280 |
| 5 5 | 1 1 | 41 | | -0.022571 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371461 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371461 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.772194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.018697
Printed all double excitations greater than 0.199124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3881 %
Double Excitation Contribution : 99.6119 %
||T1||/||T2|| : 0.0624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.034146 |
| 2 2 | 1 1 | 27 | | -0.031593 |
| 2 2 | 2 1 | 28 | | 0.014069 |
| 3 3 | 1 1 | 34 | | 0.031593 |
| 3 3 | 2 1 | 35 | | -0.014069 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.411458 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.411458 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.503340 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.503340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.012459
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6886 %
Double Excitation Contribution : 97.3114 %
||T1||/||T2|| : 0.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.105853 |
| 2 2 | 2 1 | 28 | | 0.038531 |
| 3 3 | 1 1 | 34 | | 0.105853 |
| 3 3 | 2 1 | 35 | | -0.038531 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.281314 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281314 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.335778 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.335778 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.490629 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.490629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.032794
Printed all double excitations greater than 0.197293
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= 0.540925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397086 10.805262
2 0.526462 14.325768
3 0.543481 14.788880
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= 0.543481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397015 10.803324
2 0.526354 14.322828
3 0.543408 14.786885
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.760058397165253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8845 %
Double Excitation Contribution : 99.1155 %
||T1||/||T2|| : 0.0945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.025344 |
| 2 2 | 1 1 | 27 | | 0.055976 |
| 2 2 | 2 1 | 28 | | -0.022400 |
| 3 3 | 1 1 | 34 | | 0.055976 |
| 3 3 | 2 1 | 35 | | -0.022400 |
| 5 5 | 1 1 | 41 | | -0.022944 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371604 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371604 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.018809
Printed all double excitations greater than 0.199114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3872 %
Double Excitation Contribution : 99.6128 %
||T1||/||T2|| : 0.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.033357 |
| 2 2 | 1 1 | 27 | | -0.032040 |
| 2 2 | 2 1 | 28 | | 0.013964 |
| 3 3 | 1 1 | 34 | | 0.032040 |
| 3 3 | 2 1 | 35 | | -0.013964 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.398388 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.398388 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.514187 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.514187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.012446
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9629 %
Double Excitation Contribution : 97.0371 %
||T1||/||T2|| : 0.1747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.111458 |
| 2 2 | 2 1 | 28 | | 0.040124 |
| 3 3 | 1 1 | 34 | | 0.111458 |
| 3 3 | 2 1 | 35 | | -0.040124 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.293674 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.293674 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.337336 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.337336 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.480567 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.480567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.034426
Printed all double excitations greater than 0.197015
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= 0.526354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397507 10.816715
2 0.527081 14.342594
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= 0.527081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397487 10.816170
2 0.527050 14.341766
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.776416234542282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8857 %
Double Excitation Contribution : 99.1143 %
||T1||/||T2|| : 0.0945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.025322 |
| 2 2 | 1 1 | 27 | | 0.056021 |
| 2 2 | 2 1 | 28 | | -0.022427 |
| 3 3 | 1 1 | 34 | | 0.056021 |
| 3 3 | 2 1 | 35 | | -0.022427 |
| 5 5 | 1 1 | 41 | | -0.022963 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371620 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371620 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.018823
Printed all double excitations greater than 0.199112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3885 %
Double Excitation Contribution : 99.6115 %
||T1||/||T2|| : 0.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.033207 |
| 2 2 | 1 1 | 27 | | -0.032218 |
| 2 2 | 2 1 | 28 | | 0.013982 |
| 3 3 | 1 1 | 34 | | 0.032218 |
| 3 3 | 2 1 | 35 | | -0.013982 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.395907 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.395907 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.516061 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.516061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.012466
Printed all double excitations greater than 0.199611
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401070 10.913683
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400977 10.911148
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.902489141915638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9010 %
Double Excitation Contribution : 99.0990 %
||T1||/||T2|| : 0.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.024964 |
| 2 2 | 1 1 | 27 | | 0.056552 |
| 2 2 | 2 1 | 28 | | -0.022595 |
| 3 3 | 1 1 | 34 | | 0.056552 |
| 3 3 | 2 1 | 35 | | -0.022595 |
| 5 5 | 1 1 | 41 | | -0.023509 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371806 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371806 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.018984
Printed all double excitations greater than 0.199097
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.718075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5674950139 15.4423248592
2 0.6069774835 16.5166975116
3 0.6985859394 19.0094903999
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.735971439114437
@@ 1 2 -108.696488969424053
@@ 1 3 -108.604880513600307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9154 %
Double Excitation Contribution (+/-): 85.2111 % / 7.8734 %
||T1||/||T2|| : 0.2726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.156469 |
| 2 2 | 2 1 | 28 | | 0.063924 |
| 3 3 | 1 1 | 34 | | -0.156469 |
| 3 3 | 2 1 | 35 | | 0.063924 |
| 5 5 | 1 1 | 41 | | -0.077386 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.885327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.052594
Printed all double excitations greater than 0.192961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8168 %
Double Excitation Contribution (+/-): 0.4152 % / 1.7680 %
||T1||/||T2|| : 6.6935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.965049 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029667 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029667 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030958 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050841 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0819 %
Double Excitation Contribution (+/-): 0.8474 % / 10.0706 %
||T1||/||T2|| : 2.8564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.294066 |
| 2 2 | 1 1 | 27 | | -0.281387 |
| 3 3 | 1 1 | 34 | | -0.281387 |
| 5 5 | 1 1 | 41 | | -0.742723 |
| 5 5 | 2 1 | 42 | | 0.241523 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.078944 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.078944 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.171580 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.072202 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.171580 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.072202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.188766
Printed all double excitations greater than 0.066085
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= 0.698586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568298 15.464174
2 0.607085 16.519622
3 0.698834 19.016240
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= 0.698834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568289 15.463928
2 0.607084 16.519608
3 0.698833 19.016224
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.604633073792087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0588 %
Double Excitation Contribution (+/-): 85.0816 % / 7.8597 %
||T1||/||T2|| : 0.2756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.158542 |
| 2 2 | 2 1 | 28 | | 0.064113 |
| 3 3 | 1 1 | 34 | | -0.158542 |
| 3 3 | 2 1 | 35 | | 0.064113 |
| 5 5 | 1 1 | 41 | | -0.077638 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.884654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.053137
Printed all double excitations greater than 0.192812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8207 %
Double Excitation Contribution (+/-): 0.4145 % / 1.7649 %
||T1||/||T2|| : 6.6997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.965099 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029645 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029645 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030927 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050794 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2119 %
Double Excitation Contribution (+/-): 0.8483 % / 9.9398 %
||T1||/||T2|| : 2.8757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.294350 |
| 2 2 | 1 1 | 27 | | -0.281750 |
| 3 3 | 1 1 | 34 | | -0.281750 |
| 5 5 | 1 1 | 41 | | -0.743175 |
| 5 5 | 2 1 | 42 | | 0.241639 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.078617 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.078617 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.170184 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.071706 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.170184 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.071706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.188904
Printed all double excitations greater than 0.065691
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= 0.607084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571905 15.562328
2 0.607609 16.533876
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= 0.607609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571888 15.561866
2 0.607608 16.533846
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.695858756951353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7326 %
Double Excitation Contribution (+/-): 84.4758 % / 7.7916 %
||T1||/||T2|| : 0.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.167963 |
| 2 2 | 2 1 | 28 | | 0.064999 |
| 3 3 | 1 1 | 34 | | -0.167963 |
| 3 3 | 2 1 | 35 | | 0.064999 |
| 5 5 | 1 1 | 41 | | -0.078831 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.881521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.055615
Printed all double excitations greater than 0.192112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.4110 % / 1.7440 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.965340 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029418 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029418 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030823 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050519 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573227 15.598309
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573185 15.597166
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.730281149528153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9877 %
Double Excitation Contribution (+/-): 84.2452 % / 7.7671 %
||T1||/||T2|| : 0.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.171378 |
| 2 2 | 2 1 | 28 | | 0.065305 |
| 3 3 | 1 1 | 34 | | -0.171378 |
| 3 3 | 2 1 | 35 | | 0.065305 |
| 5 5 | 1 1 | 41 | | -0.079229 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.880318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.056525
Printed all double excitations greater than 0.191846
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.645792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4056849512 11.0392490766
2 0.5283368575 14.3767772219
3 0.5593973506 15.2219762335
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.897781501721923
@@ 2 2 -108.775129595461394
@@ 2 3 -108.744069102357429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.0310 %
Double Excitation Contribution : 61.9690 %
||T1||/||T2|| : 0.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.604250 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.584644 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.219072 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.413153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.123339
Printed all double excitations greater than 0.157441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3239 %
Double Excitation Contribution : 60.6761 %
||T1||/||T2|| : 0.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.617683 |
+-----------------------------------------------------------------------------+
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.497447 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.534853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.125418
Printed all double excitations greater than 0.155790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7997 %
Double Excitation Contribution : 83.2003 %
||T1||/||T2|| : 0.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.094913 |
| 6 5 | 1 1 | 31 | | 0.388318 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.449782 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.271934 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.706035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.081975
Printed all double excitations greater than 0.182428
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= 0.559397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407969 11.101413
2 0.530977 14.448613
3 0.562538 15.307447
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= 0.562538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407888 11.099210
2 0.530889 14.446223
3 0.562431 15.304520
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= 0.562431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407892 11.099296
2 0.530891 14.446280
3 0.562434 15.304614
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.741032231965093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1594 %
Double Excitation Contribution : 60.8406 %
||T1||/||T2|| : 0.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.613303 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.579545 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217591 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.407579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.125155
Printed all double excitations greater than 0.156001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6476 %
Double Excitation Contribution : 60.3524 %
||T1||/||T2|| : 0.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.620365 |
+-----------------------------------------------------------------------------+
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.484663 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.541336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.125933
Printed all double excitations greater than 0.155374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0382 %
Double Excitation Contribution : 83.9618 %
||T1||/||T2|| : 0.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.099442 |
| 6 5 | 1 1 | 31 | | 0.377211 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.454371 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.266278 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.710922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.080095
Printed all double excitations greater than 0.183261
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= 0.530891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408680 11.120754
2 0.531814 14.471399
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= 0.531814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408655 11.120059
2 0.531796 14.470896
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.771670776304916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5553 %
Double Excitation Contribution : 60.4447 %
||T1||/||T2|| : 0.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.616447 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.577721 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217078 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.405637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.125786
Printed all double excitations greater than 0.155492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7435 %
Double Excitation Contribution : 60.2565 %
||T1||/||T2|| : 0.8121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.621162 |
+-----------------------------------------------------------------------------+
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.480108 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.543530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.126085
Printed all double excitations greater than 0.155250
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411515 11.197882
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411454 11.196240
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.892012181249783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0220 %
Double Excitation Contribution : 58.9780 %
||T1||/||T2|| : 0.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.627963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.570988 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215209 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.398212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.128097
Printed all double excitations greater than 0.153594
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.587387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3744531786 10.1893893121
2 0.4223723021 11.4933349915
3 0.4756737693 12.9437416960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.929013274348790
@@ 2 2 -108.881094150890902
@@ 2 3 -108.827792683632907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6522 %
Double Excitation Contribution (+/-): 0.1598 % / 8.1880 %
||T1||/||T2|| : 3.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.943030 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.183676 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.172760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7310 %
Double Excitation Contribution (+/-): 19.4540 % / 75.8150 %
||T1||/||T2|| : 0.2228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.116823 |
| 6 5 | 1 1 | 31 | | 0.164678 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601333 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.427102 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.563525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.043502
Printed all double excitations greater than 0.195212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1445 %
Double Excitation Contribution (+/-): 29.7620 % / 39.0935 %
||T1||/||T2|| : 0.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.547284 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.531247 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.405364 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.438321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.111615
Printed all double excitations greater than 0.165958
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= 0.475674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375547 10.219144
2 0.426785 11.613413
3 0.480284 13.069193
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= 0.480284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375524 10.218515
2 0.426610 11.608638
3 0.480102 13.064227
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= 0.480102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375524 10.218533
2 0.426616 11.608821
3 0.480109 13.064421
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.823357811068178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1461 %
Double Excitation Contribution (+/-): 0.1608 % / 7.6931 %
||T1||/||T2|| : 3.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.945592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.178374 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.164419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5220 %
Double Excitation Contribution (+/-): 18.9782 % / 76.4998 %
||T1||/||T2|| : 0.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.119124 |
| 6 5 | 1 1 | 31 | | 0.156423 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601181 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.421708 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.571670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.042530
Printed all double excitations greater than 0.195426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0318 %
Double Excitation Contribution (+/-): 30.6069 % / 40.3613 %
||T1||/||T2|| : 0.6396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.528288 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.538614 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.418189 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.441150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.107762
Printed all double excitations greater than 0.168485
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= 0.426616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375987 10.231117
2 0.428601 11.662840
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= 0.428601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375986 10.231111
2 0.428532 11.660944
Converged root to diff. 0.000070 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.874934629696796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3554 %
Double Excitation Contribution (+/-): 0.1617 % / 7.4829 %
||T1||/||T2|| : 3.4758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.946673 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.176028 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.160784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192203
Printed all double excitations greater than 0.055298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4447 %
Double Excitation Contribution (+/-): 18.7679 % / 76.7874 %
||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 1 | 1 2 | 8 | | 0.120138 |
| 6 5 | 1 1 | 31 | | 0.153079 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601094 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.419298 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.575066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.042165
Printed all double excitations greater than 0.195505
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376420 10.242922
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376421 10.242924
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.927045897938271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5396 %
Double Excitation Contribution (+/-): 0.1630 % / 7.2975 %
||T1||/||T2|| : 3.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.947626 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.173842 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.157656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054628
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.645792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4056849512 11.0392490766
2 0.5283368575 14.3767772219
3 0.5593973506 15.2219762335
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.897781501721923
@@ 3 2 -108.775129595461394
@@ 3 3 -108.744069102357429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.0310 %
Double Excitation Contribution : 61.9690 %
||T1||/||T2|| : 0.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.604250 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.219072 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.584644 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.413153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.123339
Printed all double excitations greater than 0.157441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3239 %
Double Excitation Contribution : 60.6761 %
||T1||/||T2|| : 0.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.617683 |
+-----------------------------------------------------------------------------+
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.534853 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.497447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.125418
Printed all double excitations greater than 0.155790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7997 %
Double Excitation Contribution : 83.2003 %
||T1||/||T2|| : 0.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.094913 |
| 7 5 | 1 1 | 31 | | 0.388318 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.271934 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.449782 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.706035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.081975
Printed all double excitations greater than 0.182428
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= 0.559397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407969 11.101413
2 0.530977 14.448613
3 0.562538 15.307447
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= 0.562538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407888 11.099210
2 0.530889 14.446223
3 0.562431 15.304520
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= 0.562431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407892 11.099296
2 0.530891 14.446280
3 0.562434 15.304614
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.741032231965079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1594 %
Double Excitation Contribution : 60.8406 %
||T1||/||T2|| : 0.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.613303 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217591 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.579545 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.407579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.125155
Printed all double excitations greater than 0.156001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6476 %
Double Excitation Contribution : 60.3524 %
||T1||/||T2|| : 0.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.620365 |
+-----------------------------------------------------------------------------+
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.541336 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.484663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.125933
Printed all double excitations greater than 0.155374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0382 %
Double Excitation Contribution : 83.9618 %
||T1||/||T2|| : 0.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.099442 |
| 7 5 | 1 1 | 31 | | 0.377211 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.266278 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.454371 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.710922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.080095
Printed all double excitations greater than 0.183261
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= 0.530891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408680 11.120754
2 0.531814 14.471399
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= 0.531814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408655 11.120059
2 0.531796 14.470896
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.771670776304930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5553 %
Double Excitation Contribution : 60.4447 %
||T1||/||T2|| : 0.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.616447 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217078 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.577721 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.405637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.125786
Printed all double excitations greater than 0.155492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7435 %
Double Excitation Contribution : 60.2565 %
||T1||/||T2|| : 0.8121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.621162 |
+-----------------------------------------------------------------------------+
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.543530 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.480108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.126085
Printed all double excitations greater than 0.155250
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411515 11.197882
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411454 11.196240
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.892012181249783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0220 %
Double Excitation Contribution : 58.9780 %
||T1||/||T2|| : 0.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.627963 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215209 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.570988 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.398212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.128097
Printed all double excitations greater than 0.153594
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.587387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3744531786 10.1893893121
2 0.4223723021 11.4933349915
3 0.4756737693 12.9437416960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.929013274348790
@@ 3 2 -108.881094150890902
@@ 3 3 -108.827792683632921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6522 %
Double Excitation Contribution (+/-): 0.1598 % / 8.1880 %
||T1||/||T2|| : 3.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.943030 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.183676 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.172760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7310 %
Double Excitation Contribution (+/-): 19.4540 % / 75.8150 %
||T1||/||T2|| : 0.2228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.116823 |
| 7 5 | 1 1 | 31 | | 0.164678 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601333 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.427102 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.563525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.043502
Printed all double excitations greater than 0.195212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1445 %
Double Excitation Contribution (+/-): 29.7620 % / 39.0935 %
||T1||/||T2|| : 0.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.547284 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.405364 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.531247 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.438321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.111615
Printed all double excitations greater than 0.165958
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= 0.475674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375547 10.219144
2 0.426785 11.613413
3 0.480284 13.069193
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= 0.480284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375524 10.218515
2 0.426610 11.608638
3 0.480102 13.064227
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= 0.480102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375524 10.218533
2 0.426616 11.608821
3 0.480109 13.064421
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.823357811068178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1461 %
Double Excitation Contribution (+/-): 0.1608 % / 7.6931 %
||T1||/||T2|| : 3.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.945592 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.178374 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.164419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5220 %
Double Excitation Contribution (+/-): 18.9782 % / 76.4998 %
||T1||/||T2|| : 0.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.119124 |
| 7 5 | 1 1 | 31 | | 0.156423 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601181 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.421708 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.571670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.042530
Printed all double excitations greater than 0.195426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0318 %
Double Excitation Contribution (+/-): 30.6069 % / 40.3613 %
||T1||/||T2|| : 0.6396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.528288 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.418189 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.538614 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.441150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.107762
Printed all double excitations greater than 0.168485
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= 0.426616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375987 10.231117
2 0.428601 11.662840
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= 0.428601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375986 10.231111
2 0.428532 11.660944
Converged root to diff. 0.000070 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.874934629696796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3554 %
Double Excitation Contribution (+/-): 0.1617 % / 7.4829 %
||T1||/||T2|| : 3.4758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.946673 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.176028 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.160784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192203
Printed all double excitations greater than 0.055298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4447 %
Double Excitation Contribution (+/-): 18.7679 % / 76.7874 %
||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 | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.120138 |
| 7 5 | 1 1 | 31 | | 0.153079 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601094 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.419298 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.575066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.042165
Printed all double excitations greater than 0.195505
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376420 10.242922
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376421 10.242924
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.927045897938271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5396 %
Double Excitation Contribution (+/-): 0.1630 % / 7.2975 %
||T1||/||T2|| : 3.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.947626 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.173842 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.157656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054628
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.624113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4651006625 12.6560328237
2 0.5227641052 14.2251349169
3 0.5409239558 14.7192895898
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.838365790464422
@@ 4 2 -108.780702347802432
@@ 4 3 -108.762542497162244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0194 %
Double Excitation Contribution : 99.9806 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009859 |
| 3 2 | 5 1 | 11 | | -0.009859 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488391 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488391 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488391 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.002789
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2026 %
Double Excitation Contribution : 99.7974 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.022826 |
| 2 3 | 2 1 | 15 | | -0.010165 |
| 3 2 | 1 1 | 7 | | 0.022826 |
| 3 2 | 2 1 | 8 | | -0.010165 |
| 4 1 | 1 2 | 4 | | 0.024671 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.594555 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.231149 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.496116 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.231149 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.496116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.009002
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4232 %
Double Excitation Contribution : 98.5768 %
||T1||/||T2|| : 0.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.077015 |
| 2 3 | 2 1 | 15 | | 0.028034 |
| 3 2 | 1 1 | 7 | | -0.077015 |
| 3 2 | 2 1 | 8 | | 0.028034 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.488625 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.561647 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.561647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.023860
Printed all double excitations greater than 0.198572
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= 0.540924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467337 12.716877
2 0.526462 14.325763
3 0.543481 14.788872
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= 0.543481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467269 12.715049
2 0.526353 14.322805
3 0.543404 14.786778
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.760062348876247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009872 |
| 3 2 | 5 1 | 11 | | -0.009872 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488356 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488356 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488356 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.002792
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2022 %
Double Excitation Contribution : 99.7978 %
||T1||/||T2|| : 0.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.023153 |
| 2 3 | 2 1 | 15 | | -0.010091 |
| 3 2 | 1 1 | 7 | | 0.023153 |
| 3 2 | 2 1 | 8 | | -0.010091 |
| 4 1 | 1 2 | 4 | | 0.024103 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.575706 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.240025 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.502932 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.240025 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.502932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.008993
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5718 %
Double Excitation Contribution : 98.4282 %
||T1||/||T2|| : 0.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.081179 |
| 2 3 | 2 1 | 15 | | 0.029228 |
| 3 2 | 1 1 | 7 | | -0.081179 |
| 3 2 | 2 1 | 8 | | 0.029228 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.491389 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.563947 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.563947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.025074
Printed all double excitations greater than 0.198422
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= 0.526353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467716 12.727208
2 0.527080 14.342564
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= 0.527080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467697 12.726694
2 0.527049 14.341738
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.776417279930953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009869 |
| 3 2 | 5 1 | 11 | | -0.009869 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488350 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488350 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488350 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.002791
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2032 %
Double Excitation Contribution : 99.7968 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.023314 |
| 2 3 | 2 1 | 15 | | -0.010109 |
| 3 2 | 1 1 | 7 | | 0.023314 |
| 3 2 | 2 1 | 8 | | -0.010109 |
| 4 1 | 1 2 | 4 | | 0.023999 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.572158 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.241314 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.504321 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.241314 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.504321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.009016
Printed all double excitations greater than 0.199797
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469210 12.767844
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469172 12.766812
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.834294746396822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009879 |
| 3 2 | 5 1 | 11 | | -0.009879 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488325 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488325 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488325 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.002794
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.628262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3969391399 10.8012634445
2 0.4488775067 12.2145782983
3 0.5147629832 14.0074133139
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.906527313043426
@@ 4 2 -108.854588946258019
@@ 4 3 -108.788703469731928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3182 %
Double Excitation Contribution (+/-): 0.0698 % / 99.6120 %
||T1||/||T2|| : 0.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.036819 |
| 3 2 | 1 1 | 7 | | -0.036819 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489117 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480755 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489117 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.011282
Printed all double excitations greater than 0.199682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9820 %
Double Excitation Contribution (+/-): 0.2044 % / 98.8136 %
||T1||/||T2|| : 0.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.066644 |
| 3 2 | 1 1 | 7 | | -0.066644 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473641 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480854 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473641 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.480854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.019819
Printed all double excitations greater than 0.199016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6697 %
Double Excitation Contribution (+/-): 0.6797 % / 98.6506 %
||T1||/||T2|| : 0.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.052327 |
| 2 3 | 2 1 | 15 | | -0.023394 |
| 3 2 | 1 1 | 7 | | -0.052327 |
| 3 2 | 2 1 | 8 | | 0.023394 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.204845 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.907193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.016367
Printed all double excitations greater than 0.199329
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= 0.514763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400193 10.889794
2 0.452796 12.321207
3 0.519812 14.144816
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= 0.519812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400053 10.885989
2 0.452630 12.316678
3 0.519598 14.138990
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= 0.519598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400059 10.886151
2 0.452637 12.316869
3 0.519607 14.139237
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.783859044314596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3214 %
Double Excitation Contribution (+/-): 0.0698 % / 99.6087 %
||T1||/||T2|| : 0.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.037027 |
| 3 2 | 1 1 | 7 | | -0.037027 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489131 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480622 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489131 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.011339
Printed all double excitations greater than 0.199678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0134 %
Double Excitation Contribution (+/-): 0.2014 % / 98.7852 %
||T1||/||T2|| : 0.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.067696 |
| 3 2 | 1 1 | 7 | | -0.067696 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476151 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479946 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476151 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.479946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.020133
Printed all double excitations greater than 0.198984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7089 %
Double Excitation Contribution (+/-): 0.6951 % / 98.5960 %
||T1||/||T2|| : 0.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.054021 |
| 2 3 | 2 1 | 15 | | -0.023692 |
| 3 2 | 1 1 | 7 | | -0.054021 |
| 3 2 | 2 1 | 8 | | 0.023692 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.206383 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.908160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.016839
Printed all double excitations greater than 0.199290
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= 0.452637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401875 10.935562
2 0.454790 12.375461
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= 0.454790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401817 10.934004
2 0.454723 12.373655
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.848742981441063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3232 %
Double Excitation Contribution (+/-): 0.0698 % / 99.6070 %
||T1||/||T2|| : 0.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.037136 |
| 3 2 | 1 1 | 7 | | -0.037136 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489152 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480544 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489152 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.011370
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0323 %
Double Excitation Contribution (+/-): 0.1999 % / 98.7678 %
||T1||/||T2|| : 0.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.068324 |
| 3 2 | 1 1 | 7 | | -0.068324 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.477520 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479344 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.477520 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.479344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.020320
Printed all double excitations greater than 0.198965
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403202 10.971687
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403166 10.970717
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.900300026860364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3248 %
Double Excitation Contribution (+/-): 0.0698 % / 99.6054 %
||T1||/||T2|| : 0.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.037238 |
| 3 2 | 1 1 | 7 | | -0.037238 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489180 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480469 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489180 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.011398
Printed all double excitations greater than 0.199675
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.634757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2488507303 6.7715728337
2 0.3896552049 10.6030574890
3 0.6158894108 16.7592033894
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.054615722647071
@@ 5 2 -108.913811248105148
@@ 5 3 -108.687577042121262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8421 %
Double Excitation Contribution : 4.1579 %
||T1||/||T2|| : 4.8011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.687282 |
| 7 3 | 1 1 | 37 | | -0.687282 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062239 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058798 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.062239 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3738 %
Double Excitation Contribution : 3.6262 %
||T1||/||T2|| : 5.1553
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 | | -0.232582 |
| 5 1 | 2 2 | 16 | | 0.265610 |
| 6 2 | 1 1 | 29 | | 0.634407 |
| 7 3 | 1 1 | 37 | | 0.634407 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058142 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9944 %
Double Excitation Contribution : 8.0056 %
||T1||/||T2|| : 3.3899
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 | | 0.911518 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.062009 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.060321 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.072988 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.093517 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.093517 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067992 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.060588 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067992 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.060588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.191827
Printed all double excitations greater than 0.056588
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= 0.615889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249199 6.781048
2 0.390657 10.630312
3 0.616073 16.764212
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= 0.616073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249196 6.780961
2 0.390648 10.630072
3 0.616072 16.764170
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.687394534268975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8429 %
Double Excitation Contribution : 4.1571 %
||T1||/||T2|| : 4.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.687272 |
| 7 3 | 1 1 | 37 | | -0.687272 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062140 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058738 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.062140 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3692 %
Double Excitation Contribution : 3.6308 %
||T1||/||T2|| : 5.1519
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 | | -0.233948 |
| 5 1 | 2 2 | 16 | | 0.266390 |
| 6 2 | 1 1 | 29 | | 0.633932 |
| 7 3 | 1 1 | 37 | | 0.633932 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058115 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0121 %
Double Excitation Contribution : 7.9879 %
||T1||/||T2|| : 3.3939
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 | | 0.911402 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.061945 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.060288 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.072952 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.093379 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.093379 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067806 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.060515 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067806 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.060515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.056526
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= 0.390648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252820 6.879574
2 0.400570 10.900054
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= 0.400570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252679 6.875742
2 0.400198 10.889952
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= 0.400198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252684 6.875881
2 0.400211 10.890300
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.903255270030229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8551 %
Double Excitation Contribution : 4.1449 %
||T1||/||T2|| : 4.8089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.687191 |
| 7 3 | 1 1 | 37 | | -0.687191 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060911 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058202 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060911 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195811
Printed all double excitations greater than 0.040718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3246 %
Double Excitation Contribution : 3.6754 %
||T1||/||T2|| : 5.1194
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 | | -0.247572 |
| 5 1 | 2 2 | 16 | | 0.274053 |
| 6 2 | 1 1 | 29 | | 0.629118 |
| 7 3 | 1 1 | 37 | | 0.629118 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.057762 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.057762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038342
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254653 6.929452
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254629 6.928813
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.048837259990293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8634 %
Double Excitation Contribution : 4.1366 %
||T1||/||T2|| : 4.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.687153 |
| 7 3 | 1 1 | 37 | | -0.687153 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040784 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040784 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060229 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.057876 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060229 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.057876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040677
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.541211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1457929379 3.9672276476
2 0.1928671488 5.2481820862
3 0.5341804528 14.5357895376
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.157673515096704
@@ 5 2 -109.110599304215839
@@ 5 3 -108.769286000207686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3515 %
Double Excitation Contribution (+/-): 0.1627 % / 0.4858 %
||T1||/||T2|| : 12.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693488 |
| 7 3 | 1 1 | 37 | | 0.693488 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004308 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003221 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003221 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004308 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006120 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003317 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006120 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003317 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008740 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003441 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004321 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003290 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004269 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004647 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004492 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005215 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011075 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004269 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003290 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004647 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004492 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005215 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003644 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003313 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005259 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008740 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009661 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003441 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003347 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009517 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004500 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011075 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005256 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004321 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004020 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003319 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004020 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003319 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003552 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006576 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004030 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006522 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003454 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006522 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003830 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012016 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003234 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003724 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004028 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012016 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004028 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003603 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005169 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003729 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004153 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003548 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005059 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003832 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006611 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003283 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004116 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003304 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012429 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014367 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004640 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004443 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006386 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004772 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012429 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003283 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008242 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003304 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003871 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004732 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003552 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006576 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012016 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003548 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005059 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006522 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003454 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003830 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004028 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004030 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012016 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003234 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003724 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005169 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003729 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003603 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004153 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006522 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003283 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012429 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004116 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006611 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003283 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008242 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003304 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014367 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004443 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006386 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004772 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012429 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003304 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004640 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003871 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004732 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005259 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009661 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003347 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009517 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004500 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003644 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.003221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3143 %
Double Excitation Contribution (+/-): 0.1071 % / 0.5786 %
||T1||/||T2|| : 12.0344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.696192 |
| 7 3 | 1 1 | 37 | | 0.696192 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003938 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003397 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003397 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003938 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006041 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005955 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006041 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005955 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009709 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013367 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004371 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004694 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012825 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005379 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005031 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004496 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004387 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005253 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010331 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004245 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003932 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004496 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004387 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005253 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004245 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003932 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006210 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009709 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004618 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013367 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004371 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012825 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005379 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010331 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005031 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004694 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003587 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003587 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003628 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003573 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006357 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006059 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003456 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003516 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012144 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003719 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004093 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003783 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003813 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004551 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003828 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004053 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003853 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004855 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006309 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004039 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003991 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003318 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012238 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005128 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014603 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004614 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004956 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004584 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006621 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004912 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003461 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004183 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003600 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004680 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003628 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003573 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006357 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003783 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003853 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004855 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006059 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003456 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003516 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012144 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003719 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004093 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004551 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003828 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003813 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004053 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003461 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004183 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004039 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006309 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004956 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003991 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003318 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005128 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014603 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004584 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006621 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004912 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012238 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004614 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003600 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004680 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005464 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006716 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003358 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006790 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004876 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005117 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007412 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003600 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005464 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006716 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003358 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006210 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006790 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004618 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003600 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004876 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005117 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5115 %
Double Excitation Contribution (+/-): 0.3082 % / 2.1803 %
||T1||/||T2|| : 6.2598
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 | | 0.889694 |
| 5 1 | 2 2 | 16 | | -0.370303 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044699 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044699 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.056899 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.056899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031550
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= 0.534180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145833 3.968316
2 0.192948 5.250376
3 0.534194 14.536146
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.769272884896395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3515 %
Double Excitation Contribution (+/-): 0.1627 % / 0.4858 %
||T1||/||T2|| : 12.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693488 |
| 7 3 | 1 1 | 37 | | 0.693488 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004308 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003221 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003221 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004308 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006120 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003317 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006120 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003317 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008740 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003441 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004321 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003290 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004269 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004647 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004492 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005215 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011075 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004269 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003290 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004647 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004492 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005215 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003644 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003313 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005259 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008740 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009661 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003441 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003347 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009517 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004500 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011075 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005256 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004321 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004020 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003319 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004020 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003319 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003552 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006576 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004030 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006522 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003454 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006522 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003830 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012016 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003234 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003724 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004028 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012016 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004028 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003603 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005169 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003729 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004153 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003548 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005058 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003832 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006611 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003283 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004116 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003304 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012429 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014367 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004640 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004443 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006386 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004772 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012429 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003283 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008242 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003304 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003871 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004732 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003552 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006576 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012016 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003548 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005058 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006522 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003454 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003830 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004028 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004030 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012016 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003234 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003724 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005169 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003729 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003603 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004153 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006522 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003283 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012429 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004116 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006611 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003283 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008242 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003304 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014367 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004443 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006386 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004772 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012429 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003304 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004640 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003871 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004732 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005259 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009661 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003347 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009517 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004500 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003644 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.003221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3143 %
Double Excitation Contribution (+/-): 0.1071 % / 0.5786 %
||T1||/||T2|| : 12.0344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.696192 |
| 7 3 | 1 1 | 37 | | 0.696192 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003938 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003397 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003397 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003938 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006041 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005955 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006041 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005955 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009709 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013367 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004371 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004694 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012825 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005379 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005031 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004496 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004387 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005253 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010331 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004245 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003932 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004496 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004387 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005253 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004245 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003932 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006210 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009709 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004618 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013367 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004371 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012825 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005379 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010331 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005031 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004694 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003587 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003587 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003628 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003573 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006357 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006059 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003456 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003516 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012144 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003719 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004093 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003783 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003813 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004551 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003828 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004053 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003853 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004855 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006309 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004039 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003991 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003318 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012238 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005128 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014603 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004614 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004956 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004584 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006621 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004912 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003461 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004183 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003600 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004680 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003628 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003573 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006357 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003783 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003853 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004855 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006059 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003456 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003516 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012144 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003719 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004093 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004551 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003828 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003813 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004053 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003461 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004183 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004039 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006309 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004956 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003991 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003318 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005128 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014603 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004584 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006621 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004912 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012238 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004614 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003600 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004680 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005464 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006716 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003358 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006790 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004876 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005117 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007412 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003600 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005464 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006716 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003358 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006210 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006790 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004618 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003600 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004876 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005117 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5115 %
Double Excitation Contribution (+/-): 0.3082 % / 2.1803 %
||T1||/||T2|| : 6.2598
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 | | 0.889694 |
| 5 1 | 2 2 | 16 | | -0.370303 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044699 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044699 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.056899 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.056899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031550
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= 0.192948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147683 4.018661
2 0.196381 5.343800
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= 0.196381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147669 4.018277
2 0.196354 5.343053
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.107112877261770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3573 %
Double Excitation Contribution (+/-): 0.1620 % / 0.4807 %
||T1||/||T2|| : 12.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693314 |
| 7 3 | 1 1 | 37 | | 0.693314 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004341 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003231 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003231 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004341 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006201 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006130 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003326 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006201 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006130 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003326 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008583 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003384 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004214 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003277 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005234 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004132 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004606 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004449 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005170 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010936 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004132 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003277 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004606 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004449 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005170 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003611 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003297 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005374 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008583 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009741 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003384 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003401 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009399 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004462 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010936 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005234 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004214 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004048 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003343 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004048 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003343 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003550 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003594 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006565 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003995 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006496 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003458 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006496 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003828 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011966 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003223 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003714 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004022 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011966 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004022 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003590 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005122 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003688 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004152 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003528 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004996 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003847 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006616 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003282 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004124 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003302 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012385 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014174 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004596 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004285 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006278 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004723 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012385 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003282 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008215 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003302 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003877 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004726 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003550 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003594 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006565 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011966 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003528 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004996 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006496 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003458 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003828 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004022 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003995 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011966 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003223 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003714 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004022 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005122 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003688 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003590 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004152 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006496 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003282 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012385 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004124 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003847 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006616 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003282 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008215 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003302 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014174 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004285 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006278 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004723 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012385 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003302 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004596 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003877 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004726 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005374 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009741 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003401 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009399 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004462 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003611 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3163 %
Double Excitation Contribution (+/-): 0.1056 % / 0.5781 %
||T1||/||T2|| : 12.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.696024 |
| 7 3 | 1 1 | 37 | | 0.696024 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003970 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003411 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003411 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003970 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006070 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005983 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006070 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005983 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010124 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013704 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004541 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004575 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012749 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005352 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004998 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004457 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004349 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005207 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010187 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004215 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003912 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004457 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004349 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005207 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004215 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003912 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006001 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010124 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004531 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013704 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004541 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012749 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005352 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010187 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004998 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004575 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003614 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003614 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003629 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003568 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006351 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003926 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006029 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003465 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003515 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012093 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003714 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004088 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003782 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003804 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004523 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003788 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004056 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003837 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004813 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006329 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004059 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003982 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003316 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012184 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005122 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014455 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004581 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004957 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004375 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006524 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004875 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003466 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004178 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003607 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004672 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003629 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003568 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006351 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003782 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003837 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004813 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006029 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003465 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003515 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003926 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012093 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003714 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004088 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004523 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003788 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003804 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004056 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003466 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004178 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004059 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006329 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004957 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003982 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003316 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005122 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014455 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004375 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006524 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004875 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012184 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004581 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003607 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004672 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005447 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006691 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003340 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006719 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004871 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005097 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007384 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003564 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005447 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006691 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003340 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006001 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006719 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004531 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003564 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004871 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005097 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003307
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147897 4.024481
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147896 4.024457
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 -109.155570375909534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.1618 % / 0.4800 %
||T1||/||T2|| : 12.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693300 |
| 7 3 | 1 1 | 37 | | 0.693300 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004342 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003230 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003230 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004342 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006199 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006132 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003326 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006199 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006132 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003326 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008563 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003379 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004205 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003276 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005230 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004118 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004601 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004442 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005164 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010918 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004118 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003276 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004601 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004442 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005164 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003605 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003292 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005379 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008563 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009748 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003379 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003406 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009380 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004454 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010918 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005230 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004205 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004049 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003346 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004049 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003346 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003548 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003593 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006562 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003991 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006493 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003459 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006493 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003828 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011960 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003222 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003713 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004022 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011960 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004022 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003588 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005115 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003685 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004151 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003524 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004990 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003844 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006617 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003282 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004124 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003302 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012379 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014156 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004591 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004272 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006268 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004718 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012379 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003282 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008208 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003302 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003877 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004725 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003548 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003593 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006562 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011960 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003524 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004990 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006493 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003459 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003828 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004022 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003991 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011960 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003222 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003713 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004022 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005115 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003685 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003588 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004151 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006493 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003282 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012379 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004124 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003844 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006617 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003282 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008208 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003302 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014156 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004272 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006268 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004718 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012379 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003302 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004591 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003877 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004725 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005379 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009748 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003406 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009380 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004454 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003605 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003205
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.735614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2475398815 6.7359028239
2 0.5771653568 15.7054682754
3 0.6628627380 18.0374126412
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.055926571429893
@@ 6 2 -108.726301096212197
@@ 6 3 -108.640603715006151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7325 %
Double Excitation Contribution : 7.2675 %
||T1||/||T2|| : 3.5721
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 | | 0.953361 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065984 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158777 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097709 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192595
Printed all double excitations greater than 0.053916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3769 %
Double Excitation Contribution : 8.6231 %
||T1||/||T2|| : 3.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.882958 |
| 5 2 | 2 1 | 18 | | -0.282358 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.172227 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.059002 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.080385 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.191182
Printed all double excitations greater than 0.058730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4289 %
Double Excitation Contribution : 67.5711 %
||T1||/||T2|| : 0.6928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.218358 |
| 6 1 | 1 1 | 1 | | -0.490853 |
| 6 1 | 1 2 | 9 | | 0.121634 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.590276 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.212062 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.464770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.113893
Printed all double excitations greater than 0.164403
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= 0.662863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248161 6.752808
2 0.578336 15.737324
3 0.665719 18.115127
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= 0.665719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248138 6.752192
2 0.578294 15.736176
3 0.665612 18.112217
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= 0.665612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248139 6.752214
2 0.578295 15.736219
3 0.665616 18.112332
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.637850466571493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7785 %
Double Excitation Contribution : 7.2215 %
||T1||/||T2|| : 3.5843
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 | | 0.953584 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065773 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158217 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097316 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192643
Printed all double excitations greater than 0.053746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5465 %
Double Excitation Contribution : 8.4535 %
||T1||/||T2|| : 3.2908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.883895 |
| 5 2 | 2 1 | 18 | | -0.282894 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.168821 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058834 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.080136 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7448 %
Double Excitation Contribution : 67.2552 %
||T1||/||T2|| : 0.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.214534 |
| 6 1 | 1 1 | 1 | | -0.495484 |
| 6 1 | 1 2 | 9 | | 0.122001 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.588705 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.210622 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.463808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.114446
Printed all double excitations greater than 0.164019
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= 0.578295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248835 6.771137
2 0.579579 15.771134
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= 0.579579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248825 6.770886
2 0.579561 15.770660
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.723905361937895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8314 %
Double Excitation Contribution : 7.1686 %
||T1||/||T2|| : 3.5986
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 | | 0.953840 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065537 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.157558 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.096858 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192698
Printed all double excitations greater than 0.053549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7284 %
Double Excitation Contribution : 8.2716 %
||T1||/||T2|| : 3.3301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.884902 |
| 5 2 | 2 1 | 18 | | -0.283491 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165113 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058653 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.079815 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.191550
Printed all double excitations greater than 0.057521
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251067 6.831875
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251055 6.831541
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.052411920273968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0014 %
Double Excitation Contribution : 6.9986 %
||T1||/||T2|| : 3.6454
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 | | 0.954669 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064771 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.155436 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.095338 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192874
Printed all double excitations greater than 0.052910
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.718872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035521585 5.5389359920
2 0.5377610352 14.6332221424
3 0.6220617668 16.9271617381
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.099914294459424
@@ 6 2 -108.765705417752116
@@ 6 3 -108.681404686193787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.2793 % / 1.2816 %
||T1||/||T2|| : 7.9414
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 | | 0.980531 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026410 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032432 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057944 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029086 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3113 %
Double Excitation Contribution (+/-): 0.1845 % / 1.5042 %
||T1||/||T2|| : 7.6300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.884408 |
| 5 2 | 2 1 | 18 | | -0.364488 |
| 5 2 | 3 1 | 19 | | 0.217821 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.064023 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2560 %
Double Excitation Contribution (+/-): 15.2762 % / 70.4678 %
||T1||/||T2|| : 0.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.132440 |
| 5 2 | 1 1 | 17 | | -0.078745 |
| 6 1 | 1 1 | 1 | | 0.321099 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.525013 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.374941 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.599357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.075514
Printed all double excitations greater than 0.185196
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= 0.622062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204392 5.561795
2 0.539067 14.668764
3 0.626289 17.042196
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= 0.626289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204355 5.560792
2 0.539020 14.667489
3 0.626116 17.037496
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= 0.626116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204356 5.560822
2 0.539022 14.667541
3 0.626123 17.037678
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.677343289436422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4485 %
Double Excitation Contribution (+/-): 0.2773 % / 1.2742 %
||T1||/||T2|| : 7.9658
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 | | 0.980538 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026340 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032494 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057701 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028963 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3491 %
Double Excitation Contribution (+/-): 0.1827 % / 1.4682 %
||T1||/||T2|| : 7.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.884111 |
| 5 2 | 2 1 | 18 | | -0.365226 |
| 5 2 | 3 1 | 19 | | 0.218292 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.062305 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8076 %
Double Excitation Contribution (+/-): 14.9406 % / 70.2518 %
||T1||/||T2|| : 0.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.133859 |
| 6 1 | 1 1 | 1 | | 0.330896 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.521399 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.370624 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.601007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.076961
Printed all double excitations greater than 0.184599
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= 0.539022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205045 5.579556
2 0.540085 14.696447
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= 0.540085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205039 5.579389
2 0.540074 14.696162
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.763392422329076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4566 %
Double Excitation Contribution (+/-): 0.2755 % / 1.2679 %
||T1||/||T2|| : 7.9870
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 | | 0.980546 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026275 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032532 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057498 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028853 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3786 %
Double Excitation Contribution (+/-): 0.1814 % / 1.4400 %
||T1||/||T2|| : 7.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.883883 |
| 5 2 | 2 1 | 18 | | -0.365793 |
| 5 2 | 3 1 | 19 | | 0.218657 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.061005 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.045451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025467
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207247 5.639491
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207238 5.639241
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.096228141778340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4861 %
Double Excitation Contribution (+/-): 0.2697 % / 1.2442 %
||T1||/||T2|| : 8.0657
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 | | 0.980589 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026099 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032586 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.056677 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028443 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024608
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.735614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2475398815 6.7359028239
2 0.5771653568 15.7054682754
3 0.6628627380 18.0374126412
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.055926571429893
@@ 7 2 -108.726301096212183
@@ 7 3 -108.640603715006151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7325 %
Double Excitation Contribution : 7.2675 %
||T1||/||T2|| : 3.5721
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 | | 0.953361 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065984 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097709 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158777 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192595
Printed all double excitations greater than 0.053916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3769 %
Double Excitation Contribution : 8.6231 %
||T1||/||T2|| : 3.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.882958 |
| 5 3 | 2 1 | 21 | | -0.282358 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.172227 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.059002 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063540 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.080385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.191182
Printed all double excitations greater than 0.058730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4289 %
Double Excitation Contribution : 67.5711 %
||T1||/||T2|| : 0.6928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.218358 |
| 7 1 | 1 1 | 1 | | -0.490853 |
| 7 1 | 1 2 | 9 | | 0.121634 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.212062 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.590276 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.464770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.113893
Printed all double excitations greater than 0.164403
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= 0.662863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248161 6.752808
2 0.578336 15.737324
3 0.665719 18.115127
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= 0.665719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248138 6.752192
2 0.578294 15.736176
3 0.665612 18.112217
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= 0.665612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248139 6.752214
2 0.578295 15.736219
3 0.665616 18.112332
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.637850466571493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7785 %
Double Excitation Contribution : 7.2215 %
||T1||/||T2|| : 3.5843
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 | | 0.953584 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065773 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097316 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158217 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192643
Printed all double excitations greater than 0.053746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5465 %
Double Excitation Contribution : 8.4535 %
||T1||/||T2|| : 3.2908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.883895 |
| 5 3 | 2 1 | 21 | | -0.282894 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.168821 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058834 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061745 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.080136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7448 %
Double Excitation Contribution : 67.2552 %
||T1||/||T2|| : 0.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.214534 |
| 7 1 | 1 1 | 1 | | -0.495484 |
| 7 1 | 1 2 | 9 | | 0.122001 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.210622 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.588705 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.463808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.114446
Printed all double excitations greater than 0.164019
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= 0.578295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248835 6.771137
2 0.579579 15.771134
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= 0.579579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248825 6.770886
2 0.579561 15.770660
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.723905361937895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8314 %
Double Excitation Contribution : 7.1686 %
||T1||/||T2|| : 3.5986
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 | | 0.953840 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065537 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.096858 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.157558 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192698
Printed all double excitations greater than 0.053549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7284 %
Double Excitation Contribution : 8.2716 %
||T1||/||T2|| : 3.3301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.884902 |
| 5 3 | 2 1 | 21 | | -0.283491 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165113 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058653 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059782 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.079815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.191550
Printed all double excitations greater than 0.057521
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251067 6.831875
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251055 6.831541
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.052411920273954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0014 %
Double Excitation Contribution : 6.9986 %
||T1||/||T2|| : 3.6454
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 | | 0.954669 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064771 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.095338 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.155436 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192874
Printed all double excitations greater than 0.052910
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.718872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035521585 5.5389359920
2 0.5377610352 14.6332221424
3 0.6220617668 16.9271617381
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.099914294459424
@@ 7 2 -108.765705417752102
@@ 7 3 -108.681404686193787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.2793 % / 1.2816 %
||T1||/||T2|| : 7.9414
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 | | 0.980531 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026410 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029086 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057944 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032432 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3113 %
Double Excitation Contribution (+/-): 0.1845 % / 1.5042 %
||T1||/||T2|| : 7.6300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.884408 |
| 5 3 | 2 1 | 21 | | -0.364488 |
| 5 3 | 3 1 | 22 | | 0.217821 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.064023 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.046745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2560 %
Double Excitation Contribution (+/-): 15.2762 % / 70.4678 %
||T1||/||T2|| : 0.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.132440 |
| 5 3 | 1 1 | 20 | | -0.078745 |
| 7 1 | 1 1 | 1 | | 0.321099 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.374941 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.525013 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.599357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.075514
Printed all double excitations greater than 0.185196
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= 0.622062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204392 5.561795
2 0.539067 14.668764
3 0.626289 17.042196
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= 0.626289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204355 5.560792
2 0.539020 14.667489
3 0.626116 17.037496
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= 0.626116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204356 5.560822
2 0.539022 14.667541
3 0.626123 17.037678
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.677343289436422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4485 %
Double Excitation Contribution (+/-): 0.2773 % / 1.2742 %
||T1||/||T2|| : 7.9658
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 | | 0.980538 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026340 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028963 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057701 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032494 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3491 %
Double Excitation Contribution (+/-): 0.1827 % / 1.4682 %
||T1||/||T2|| : 7.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.884111 |
| 5 3 | 2 1 | 21 | | -0.365226 |
| 5 3 | 3 1 | 22 | | 0.218292 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.062305 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.046098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8076 %
Double Excitation Contribution (+/-): 14.9406 % / 70.2518 %
||T1||/||T2|| : 0.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.133859 |
| 7 1 | 1 1 | 1 | | 0.330896 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.370624 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.521399 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.601007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.076961
Printed all double excitations greater than 0.184599
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= 0.539022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205045 5.579556
2 0.540085 14.696447
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= 0.540085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205039 5.579389
2 0.540074 14.696162
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.763392422329076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4566 %
Double Excitation Contribution (+/-): 0.2755 % / 1.2679 %
||T1||/||T2|| : 7.9870
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 | | 0.980546 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026275 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028853 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057498 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032532 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3786 %
Double Excitation Contribution (+/-): 0.1814 % / 1.4400 %
||T1||/||T2|| : 7.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.883883 |
| 5 3 | 2 1 | 21 | | -0.365793 |
| 5 3 | 3 1 | 22 | | 0.218657 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.061005 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.045451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025467
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207247 5.639491
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207238 5.639241
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.096228141778340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4861 %
Double Excitation Contribution (+/-): 0.2697 % / 1.2442 %
||T1||/||T2|| : 8.0657
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 | | 0.980589 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026099 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028443 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.056677 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032586 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024608
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.873875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254034037 6.1335386211
2 0.2436217900 6.6292861293
3 0.8459130972 23.0184662951
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.078063049241237
@@ 8 2 -109.059844662979415
@@ 8 3 -108.457553355806326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3982 %
Double Excitation Contribution : 2.6018 %
||T1||/||T2|| : 6.1184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.691902 |
| 7 2 | 1 1 | 7 | | 0.691902 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007011 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007011 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010669 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010978 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010669 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010978 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013106 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006807 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023451 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014603 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009434 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019016 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021689 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007806 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009434 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014731 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014499 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012878 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012878 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014499 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013106 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006807 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019016 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021689 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007806 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009434 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023451 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014603 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009434 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014730 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006459 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006459 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006971 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007353 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012499 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023621 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012374 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007216 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007937 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023621 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007937 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008615 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007892 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008335 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012374 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010195 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010195 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009894 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009894 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006692 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024724 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006609 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006692 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024724 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006609 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007054 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009811 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006971 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007353 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012499 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012374 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012374 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007216 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023621 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007937 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023621 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007937 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008615 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007892 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008335 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006692 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006692 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010195 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009894 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010195 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009894 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024724 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024724 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006609 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006609 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007054 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009811 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013106 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017466 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009434 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017337 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010380 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009434 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006551 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018958 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006807 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008195 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009864 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014731 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008932 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010462 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009997 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013106 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010380 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009434 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006807 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017466 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009434 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008195 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009864 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014731 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008932 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010462 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009997 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018958 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017337 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.006452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8289 %
Double Excitation Contribution : 4.1711 %
||T1||/||T2|| : 4.7932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687417 |
| 7 2 | 1 1 | 7 | | 0.687417 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064104 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059520 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064104 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8047 %
Double Excitation Contribution : 46.1953 %
||T1||/||T2|| : 1.0792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.515912 |
| 7 2 | 2 1 | 8 | | 0.515909 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.169948 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.336006 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.336030 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.169947 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.139704 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.139706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.146703
Printed all double excitations greater than 0.135934
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= 0.845913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226104 6.152610
2 0.244327 6.648463
3 0.846955 23.046811
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= 0.846955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226080 6.151948
2 0.244302 6.647789
3 0.846923 23.045948
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.456543405799096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3931 %
Double Excitation Contribution : 2.6069 %
||T1||/||T2|| : 6.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.691860 |
| 7 2 | 1 1 | 7 | | 0.691860 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007019 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007019 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010682 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010990 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010682 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010990 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013104 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006806 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023574 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014715 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009428 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019114 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021784 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007847 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009428 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014728 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014509 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012882 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012882 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014509 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013104 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006806 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019114 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021784 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007847 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009428 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023574 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014715 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009428 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014728 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006469 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006469 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006971 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007354 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012500 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023617 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012374 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007218 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007937 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023617 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007937 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008612 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007883 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008338 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012374 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010199 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010199 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009902 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009902 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006693 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024721 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006610 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006693 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024721 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006610 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007060 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009810 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006971 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007354 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012500 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012374 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012374 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007218 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023617 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007937 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023617 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007937 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008612 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007883 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008338 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006693 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006693 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010199 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009902 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010199 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009902 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024721 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024721 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006610 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006610 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007060 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009810 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013104 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017568 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009428 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017326 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010498 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009428 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006547 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018952 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006806 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008139 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009818 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014728 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008923 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010452 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009993 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013104 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010498 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009428 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006806 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017568 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009428 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008139 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009818 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014728 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008923 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010452 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009993 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018952 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017326 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.006458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8306 %
Double Excitation Contribution : 4.1694 %
||T1||/||T2|| : 4.7942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687399 |
| 7 2 | 1 1 | 7 | | 0.687399 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063858 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059422 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063859 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1672 %
Double Excitation Contribution : 38.8328 %
||T1||/||T2|| : 1.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.549806 |
| 7 2 | 2 1 | 8 | | 0.549763 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.172049 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.265232 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.265524 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.172037 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.137709 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.134570 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.134578 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.137739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.156419
Printed all double excitations greater than 0.124632
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= 0.244302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236320 6.430604
2 0.254758 6.932306
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= 0.254758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236195 6.427191
2 0.254627 6.928759
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= 0.254627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236196 6.427232
2 0.254629 6.928801
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.048837675690692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3287 %
Double Excitation Contribution : 2.6713 %
||T1||/||T2|| : 6.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.691258 |
| 7 2 | 1 1 | 7 | | 0.691258 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007156 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007156 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010868 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011170 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010868 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011170 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013054 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006758 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025223 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016111 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006599 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009365 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.020372 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022949 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008375 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009365 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014660 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014653 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012927 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012927 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014653 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013054 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006758 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.020372 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022949 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008375 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009365 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025223 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016111 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006599 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009365 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014660 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006617 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006617 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006964 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007359 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012490 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023530 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012326 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007239 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007932 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023530 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007932 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008515 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007698 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008344 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012326 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010237 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010237 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009985 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009985 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006702 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024635 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006614 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006702 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024635 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006614 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007111 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009802 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006964 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007359 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012490 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012326 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012326 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007239 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023530 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007932 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023530 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007932 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008515 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007698 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008344 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006702 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006702 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010237 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009985 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010237 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009985 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024635 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024635 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006614 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006614 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007111 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009802 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013054 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018847 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009365 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017116 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008244 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012009 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009365 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018842 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006758 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.007261 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009118 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014660 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008767 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010274 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009916 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013054 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008244 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012009 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009365 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006758 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018847 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009365 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.007261 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009118 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014660 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008767 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010274 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009916 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018842 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8631 %
Double Excitation Contribution : 4.1369 %
||T1||/||T2|| : 4.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687151 |
| 7 2 | 1 1 | 7 | | 0.687151 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060228 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.057885 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060228 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.057885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040679
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236415 6.433181
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236413 6.433114
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.067053871127229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3278 %
Double Excitation Contribution : 2.6722 %
||T1||/||T2|| : 6.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.691250 |
| 7 2 | 1 1 | 7 | | 0.691250 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007159 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007159 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010873 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011178 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010873 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011178 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006757 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025244 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016140 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006611 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009364 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.020389 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022973 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008386 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009364 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014658 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014651 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012925 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012925 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014651 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006757 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.020389 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022973 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008386 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009364 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025244 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016140 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006611 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009364 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014658 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006621 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006621 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006963 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007359 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012489 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023527 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012325 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007240 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007932 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023527 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007932 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008512 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007697 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008344 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012325 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010235 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010235 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009984 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009984 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006702 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024634 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006614 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006702 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024634 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006614 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007113 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009802 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006963 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007359 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012489 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012325 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012325 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007240 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023527 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007932 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023527 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007932 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008512 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007697 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008344 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006702 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006702 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010235 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009984 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010235 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009984 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024634 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024634 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006614 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006614 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007113 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009802 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018870 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009364 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017108 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008275 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012036 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009364 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018834 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006757 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.007249 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009109 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014658 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008765 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010270 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009914 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008275 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012036 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009364 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006757 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018870 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009364 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.007249 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009109 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014658 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008765 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010270 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009914 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018834 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.006539
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.776167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895718723 5.1585130513
2 0.2188689175 5.9557262060
3 0.6665433243 18.1375664912
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.113894580713946
@@ 8 2 -109.084597535460389
@@ 8 3 -108.636923128631224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3135 %
Double Excitation Contribution (+/-): 0.1085 % / 0.5780 %
||T1||/||T2|| : 12.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696350 |
| 7 2 | 1 1 | 7 | | 0.696350 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003909 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003909 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003383 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003383 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006012 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005926 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006012 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005926 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006718 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006511 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013004 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008961 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003584 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003871 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007248 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007248 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003871 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006400 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013004 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004696 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008961 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003584 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006718 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006511 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003561 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003561 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003626 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003576 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006360 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012181 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003869 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004887 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003446 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004095 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003969 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003781 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003721 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003819 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004569 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003862 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004051 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006080 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006287 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004016 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005127 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004950 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014718 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004637 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004773 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006696 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003455 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012277 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004186 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005130 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004938 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003997 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003319 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003592 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004683 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003626 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003576 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006360 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003969 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003446 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006080 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003781 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003721 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012181 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004095 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004569 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003862 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003819 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004051 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003869 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004887 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004016 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006287 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003455 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005127 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004950 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003997 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014718 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004773 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006696 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004938 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004186 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005130 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012277 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003319 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004637 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003592 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004683 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005476 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006732 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004290 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005663 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005379 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003387 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004876 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004883 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009258 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003373 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004801 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007432 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004530 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004420 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005290 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005055 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005476 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006732 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006400 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004696 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004876 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004883 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003387 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003373 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004290 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005663 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004801 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007432 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004530 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004420 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005290 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005055 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009258 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.1315 % / 1.0730 %
||T1||/||T2|| : 9.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696451 |
| 7 2 | 1 1 | 7 | | -0.696451 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.032737 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030166 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.032737 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9252 %
Double Excitation Contribution (+/-): 0.6442 % / 97.4306 %
||T1||/||T2|| : 0.1401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.059769 |
| 8 1 | 1 2 | 4 | | -0.118958 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681782 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.027750
Printed all double excitations greater than 0.198065
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= 0.666543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191234 5.203751
2 0.220839 6.009336
3 0.670766 18.252476
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= 0.670766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191177 5.202201
2 0.220775 6.007585
3 0.670610 18.248217
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= 0.670610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191179 5.202259
2 0.220777 6.007650
3 0.670615 18.248370
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.632851172126081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3139 %
Double Excitation Contribution (+/-): 0.1078 % / 0.5783 %
||T1||/||T2|| : 12.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696271 |
| 7 2 | 1 1 | 7 | | 0.696271 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003922 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003922 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003389 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003389 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006027 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005941 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006027 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005941 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006818 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006614 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013059 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009040 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003616 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003877 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007237 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007237 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003877 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006311 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013059 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004655 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009040 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003616 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006818 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006614 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003575 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003575 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003628 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003575 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006359 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012161 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003860 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004872 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003450 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004094 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003960 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003783 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003720 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003816 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004561 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003846 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004052 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006069 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006296 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004029 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005128 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004953 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014658 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004625 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004680 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006658 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003458 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012256 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004184 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005124 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004925 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003994 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003319 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003599 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004681 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003628 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003575 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006359 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003960 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003450 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006069 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003783 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003720 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012161 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004094 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004561 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003846 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003816 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004052 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003860 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004872 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004029 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006296 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003458 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005128 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004953 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003994 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014658 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004680 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006658 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004925 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004184 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005124 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012256 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003319 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004625 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003599 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004681 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005471 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006724 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004141 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005764 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005359 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003344 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004978 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004879 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009227 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003366 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004750 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007422 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004516 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004406 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005272 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005041 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005471 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006724 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006311 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004655 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004978 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004879 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003344 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003366 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004141 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005764 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004750 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007422 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004516 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004406 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005272 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005041 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009227 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.1309 % / 1.0655 %
||T1||/||T2|| : 9.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696403 |
| 7 2 | 1 1 | 7 | | -0.696403 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.032247 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029975 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.032247 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9598 %
Double Excitation Contribution (+/-): 0.6391 % / 97.4010 %
||T1||/||T2|| : 0.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.060655 |
| 8 1 | 1 2 | 4 | | -0.119893 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681592 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.027999
Printed all double excitations greater than 0.198030
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= 0.220777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196143 5.337313
2 0.226737 6.169828
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= 0.226737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196094 5.335979
2 0.226681 6.168298
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.076785674162863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3161 %
Double Excitation Contribution (+/-): 0.1057 % / 0.5782 %
||T1||/||T2|| : 12.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696035 |
| 7 2 | 1 1 | 7 | | 0.696035 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003968 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003968 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003410 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003410 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006068 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005981 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006068 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005981 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007092 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006873 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013201 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009230 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003697 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003895 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007200 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007200 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003895 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006017 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013201 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004537 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009230 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003697 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007092 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006873 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003613 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003613 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003629 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003568 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006352 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012097 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003838 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004816 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003464 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004089 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003927 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003782 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003715 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003805 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004525 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003791 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004056 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006031 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006327 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004058 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005123 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004957 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014465 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004583 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004389 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006530 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003466 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012188 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004178 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005099 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004878 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003983 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003316 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003607 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004672 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003629 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003568 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006352 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003927 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003464 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006031 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003782 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003715 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012097 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004089 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004525 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003791 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003805 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004056 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003838 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004816 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004058 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006327 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003466 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005123 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004957 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003983 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014465 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004389 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006530 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004878 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004178 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005099 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012188 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003316 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004583 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003607 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004672 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005448 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006693 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003719 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006024 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005293 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003619 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005240 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004871 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009121 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003341 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004584 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007386 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004460 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004352 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005210 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005000 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005448 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006693 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006017 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003619 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004537 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005240 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004871 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003341 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003719 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006024 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004584 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007386 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004460 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004352 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005210 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005000 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009121 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8305 %
Double Excitation Contribution (+/-): 0.1285 % / 1.0410 %
||T1||/||T2|| : 9.1927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696273 |
| 7 2 | 1 1 | 7 | | -0.696273 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030771 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029357 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030771 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021629
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196355 5.343088
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196353 5.343031
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.107113661257131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3163 %
Double Excitation Contribution (+/-): 0.1056 % / 0.5781 %
||T1||/||T2|| : 12.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696027 |
| 7 2 | 1 1 | 7 | | 0.696027 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003970 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003970 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003411 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003411 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006069 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005984 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006069 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005984 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007102 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006882 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013206 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009237 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003701 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003894 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007198 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007198 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003894 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006002 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013206 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004533 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009237 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003701 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007102 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006882 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003614 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003614 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003629 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003568 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006351 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012095 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003837 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004814 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003465 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004088 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003926 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003781 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003715 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003804 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004523 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003789 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004057 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006030 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006330 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004059 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005122 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004957 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014458 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004581 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004379 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006525 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003466 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012185 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004178 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005098 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004876 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003982 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003316 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003607 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004672 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003629 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003568 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006351 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003926 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003465 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006030 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003781 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003715 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012095 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004088 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004523 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003789 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003804 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004057 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003837 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004814 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004059 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006330 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003466 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005122 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004957 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003982 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014458 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004379 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006525 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004876 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004178 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005098 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012185 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003316 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004581 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003607 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004672 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005447 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006692 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003703 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006034 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005288 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003634 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005250 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004871 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009114 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003340 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004578 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007384 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004457 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004348 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005207 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004999 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005447 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006692 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006002 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003634 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004533 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005250 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004871 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003340 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003703 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006034 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004578 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007384 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004457 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004348 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005207 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004999 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009114 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003307
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8507009201
Total MP2 energy: -109.3032553752
Total CC2 energy: -109.3205989266
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6420055 | 17.46986 | 140903.917 | 93.53 |
| ^1Ag | 2 | 0.7587583 | 20.64686 | 166528.186 | 90.00 |
| ^1Ag | 3 | 0.7790444 | 21.19888 | 170980.488 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6083687 | 16.55456 | 133521.500 | 97.86 |
| ^3Ag | 2 | 0.7171230 | 19.51391 | 157390.314 | 97.74 |
| ^3Ag | 3 | 0.7646007 | 20.80584 | 167810.453 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4786248 | 13.02404 | 105046.001 | 87.90 |
| ^1B3u | 2 | 0.6714152 | 18.27014 | 147358.607 | 96.48 |
| ^1B3u | 3 | 0.7531608 | 20.49455 | 165299.694 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3937776 | 10.71523 | 86424.182 | 97.49 |
| ^3B3u | 2 | 0.6460791 | 17.58071 | 141797.976 | 98.96 |
| ^3B3u | 3 | 0.7443785 | 20.25557 | 163372.189 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4786248 | 13.02404 | 105046.001 | 87.90 |
| ^1B2u | 2 | 0.6714152 | 18.27014 | 147358.607 | 96.48 |
| ^1B2u | 3 | 0.7531608 | 20.49455 | 165299.694 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3937776 | 10.71523 | 86424.182 | 97.49 |
| ^3B2u | 2 | 0.6460791 | 17.58071 | 141797.976 | 98.96 |
| ^3B2u | 3 | 0.7443785 | 20.25557 | 163372.189 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7790446 | 21.19888 | 170980.528 | 92.55 |
| ^1B1g | 2 | 0.7849373 | 21.35923 | 172273.823 | 93.33 |
| ^1B1g | 3 | 1.1534336 | 31.38653 | 253149.420 | 18.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7705237 | 20.96702 | 169110.406 | 98.27 |
| ^3B1g | 2 | 0.7849111 | 21.35852 | 172268.076 | 97.93 |
| ^3B1g | 3 | 1.1557120 | 31.44852 | 253649.466 | 48.70 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2977823 | 8.10307 | 65355.652 | 97.47 |
| ^1B1u | 2 | 0.4548090 | 12.37598 | 99819.034 | 96.97 |
| ^1B1u | 3 | 0.6216966 | 16.91722 | 136446.622 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1899534 | 5.16889 | 41689.949 | 99.44 |
| ^3B1u | 2 | 0.2332349 | 6.34664 | 51189.134 | 99.41 |
| ^3B1u | 3 | 0.5488507 | 14.93499 | 120458.809 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2634668 | 7.16930 | 57824.286 | 94.53 |
| ^1B2g | 2 | 0.6283724 | 17.09888 | 137911.803 | 97.12 |
| ^1B2g | 3 | 0.8105408 | 22.05594 | 177893.143 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2238845 | 6.09221 | 49136.975 | 98.55 |
| ^3B2g | 2 | 0.5841056 | 15.89432 | 128196.357 | 99.27 |
| ^3B2g | 3 | 0.7897028 | 21.48891 | 173319.720 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2634668 | 7.16930 | 57824.286 | 94.53 |
| ^1B3g | 2 | 0.6283724 | 17.09888 | 137911.803 | 97.12 |
| ^1B3g | 3 | 0.8105408 | 22.05594 | 177893.143 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2238845 | 6.09221 | 49136.975 | 98.55 |
| ^3B3g | 2 | 0.5841056 | 15.89432 | 128196.357 | 99.27 |
| ^3B3g | 3 | 0.7897028 | 21.48891 | 173319.720 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2728068 | 7.42345 | 59874.177 | 97.89 |
| ^1Au | 2 | 0.2977824 | 8.10307 | 65355.677 | 97.47 |
| ^1Au | 3 | 0.9110490 | 24.79090 | 199952.144 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2332347 | 6.34664 | 51189.102 | 99.41 |
| ^3Au | 2 | 0.2705049 | 7.36081 | 59368.965 | 99.22 |
| ^3Au | 3 | 0.9037168 | 24.59138 | 198342.900 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6785934366
2 ^1Ag -108.5618406756
3 ^1Ag -108.5415544957
1 ^3Ag -108.7122302044
2 ^3Ag -108.6034758827
3 ^3Ag -108.5559982347
1 ^1B3u -108.8419741249
2 ^1B3u -108.6491837026
3 ^1B3u -108.5674380946
1 ^3B3u -108.9268213750
2 ^3B3u -108.6745198016
3 ^3B3u -108.5762204555
1 ^1B2u -108.8419741249
2 ^1B2u -108.6491837026
3 ^1B2u -108.5674380946
1 ^3B2u -108.9268213750
2 ^3B2u -108.6745198016
3 ^3B2u -108.5762204555
1 ^1B1g -108.5415543116
2 ^1B1g -108.5356616285
3 ^1B1g -108.1671652911
1 ^3B1g -108.5500752156
2 ^3B1g -108.5356878105
3 ^3B1g -108.1648869130
1 ^1B1u -109.0228166605
2 ^1B1u -108.8657899389
3 ^1B1u -108.6989023676
1 ^3B1u -109.1306455405
2 ^3B1u -109.0873640675
3 ^3B1u -108.7717482015
1 ^1B2g -109.0571320934
2 ^1B2g -108.6922265098
3 ^1B2g -108.5100581187
1 ^3B2g -109.0967143927
2 ^3B2g -108.7364933413
3 ^3B2g -108.5308961670
1 ^1B3g -109.0571320934
2 ^1B3g -108.6922265098
3 ^1B3g -108.5100581187
1 ^3B3g -109.0967143927
2 ^3B3g -108.7364933413
3 ^3B3g -108.5308961670
1 ^1Au -109.0477921018
2 ^1Au -109.0228165478
3 ^1Au -108.4095499162
1 ^3Au -109.0873642165
2 ^3Au -109.0500940151
3 ^3Au -108.4168821701
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.3205989266
Total CCSD energy: -109.2718629850
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4785945 | 13.02322 | 105039.341 | 1.39 |
| ^1Ag | 2 | 0.6198231 | 16.86624 | 136035.435 | 13.49 |
| ^1Ag | 3 | 0.6241129 | 16.98298 | 136976.942 | 10.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6168484 | 16.78530 | 135382.572 | 98.35 |
| ^3Ag | 2 | 0.6668241 | 18.14521 | 146350.976 | 51.95 |
| ^3Ag | 3 | 0.7180751 | 19.53982 | 157599.265 | 95.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4496974 | 12.23689 | 98697.167 | 68.91 |
| ^1B3u | 2 | 0.6141066 | 16.71069 | 134780.822 | 24.70 |
| ^1B3u | 3 | 0.6457925 | 17.57291 | 141735.063 | 78.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3846288 | 10.46628 | 84416.258 | 96.80 |
| ^3B3u | 2 | 0.5247612 | 14.27948 | 115171.759 | 4.41 |
| ^3B3u | 3 | 0.5873868 | 15.98361 | 128916.504 | 8.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4496974 | 12.23689 | 98697.167 | 68.91 |
| ^1B2u | 2 | 0.6141066 | 16.71069 | 134780.822 | 24.70 |
| ^1B2u | 3 | 0.6457925 | 17.57291 | 141735.063 | 78.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3846288 | 10.46628 | 84416.258 | 96.80 |
| ^3B2u | 2 | 0.5247612 | 14.27948 | 115171.759 | 4.41 |
| ^3B2u | 3 | 0.5873868 | 15.98361 | 128916.504 | 8.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5409316 | 14.71950 | 118720.753 | 0.02 |
| ^1B1g | 2 | 0.6198229 | 16.86624 | 136035.403 | 7.60 |
| ^1B1g | 3 | 0.6241127 | 16.98297 | 136976.902 | 5.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4772878 | 12.98766 | 104752.559 | 0.46 |
| ^3B1g | 2 | 0.5359798 | 14.58475 | 117633.967 | 2.00 |
| ^3B1g | 3 | 0.6282617 | 17.09587 | 137887.499 | 6.62 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2639548 | 7.18258 | 57931.386 | 95.96 |
| ^1B1u | 2 | 0.4487233 | 12.21038 | 98483.384 | 96.29 |
| ^1B1u | 3 | 0.6347569 | 17.27261 | 139313.034 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1451217 | 3.94896 | 31850.522 | 99.41 |
| ^3B1u | 2 | 0.1985070 | 5.40165 | 43567.241 | 99.34 |
| ^3B1u | 3 | 0.5412111 | 14.72710 | 118782.104 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2550410 | 6.94002 | 55975.031 | 94.23 |
| ^1B2g | 2 | 0.5964938 | 16.23142 | 130915.255 | 94.74 |
| ^1B2g | 3 | 0.7356138 | 20.01707 | 161448.575 | 48.53 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2100276 | 5.71514 | 46095.730 | 98.71 |
| ^3B2g | 2 | 0.5519956 | 15.02057 | 121149.038 | 98.89 |
| ^3B2g | 3 | 0.7188720 | 19.56150 | 157774.173 | 49.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2550410 | 6.94002 | 55975.031 | 94.23 |
| ^1B3g | 2 | 0.5964938 | 16.23142 | 130915.255 | 94.74 |
| ^1B3g | 3 | 0.7356138 | 20.01707 | 161448.575 | 48.53 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2100276 | 5.71514 | 46095.730 | 98.71 |
| ^3B3g | 2 | 0.5519956 | 15.02057 | 121149.038 | 98.89 |
| ^3B3g | 3 | 0.7188720 | 19.56150 | 157774.173 | 49.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2438015 | 6.63418 | 53508.234 | 97.22 |
| ^1Au | 2 | 0.2639548 | 7.18258 | 57931.387 | 95.96 |
| ^1Au | 3 | 0.8738752 | 23.77935 | 191793.431 | 84.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1985068 | 5.40165 | 43567.214 | 99.34 |
| ^3Au | 2 | 0.2343402 | 6.37672 | 51431.733 | 98.94 |
| ^3Au | 3 | 0.7761672 | 21.12058 | 170348.998 | 3.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7932685294
2 ^1Ag -108.6520399331
3 ^1Ag -108.6477501087
1 ^3Ag -108.6550145924
2 ^3Ag -108.6050388684
3 ^3Ag -108.5537878922
1 ^1B3u -108.8221656001
2 ^1B3u -108.6577563670
3 ^1B3u -108.6260705130
1 ^3B3u -108.8872342095
2 ^3B3u -108.7471018333
3 ^3B3u -108.6844761696
1 ^1B2u -108.8221656001
2 ^1B2u -108.6577563670
3 ^1B2u -108.6260705130
1 ^3B2u -108.8872342095
2 ^3B2u -108.7471018333
3 ^3B2u -108.6844761696
1 ^1B1g -108.7309314269
2 ^1B1g -108.6520400759
3 ^1B1g -108.6477502900
1 ^3B1g -108.7945752038
2 ^3B1g -108.7358831915
3 ^3B1g -108.6436013061
1 ^1B1u -109.0079081675
2 ^1B1u -108.8231396669
3 ^1B1u -108.6371060898
1 ^3B1u -109.1267413257
2 ^3B1u -109.0733560271
3 ^3B1u -108.7306518918
1 ^1B2g -109.0168219743
2 ^1B2g -108.6753691859
3 ^1B2g -108.5362491455
1 ^3B2g -109.0618353830
2 ^3B2g -108.7198673477
3 ^3B2g -108.5529909498
1 ^1B3g -109.0168219743
2 ^1B3g -108.6753691859
3 ^1B3g -108.5362491455
1 ^3B3g -109.0618353830
2 ^3B3g -108.7198673477
3 ^3B3g -108.5529909498
1 ^1Au -109.0280615290
2 ^1Au -109.0079081601
3 ^1Au -108.3979878060
1 ^3Au -109.0733561518
2 ^3Au -109.0375227652
3 ^3Au -108.4956958309
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.2718629850
Total CC3 energy: -109.3034664530
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4009773 | 10.91115 | 88004.347 | 0.90 |
| ^1Ag | 2 | 0.5270502 | 14.34177 | 115674.151 | 0.39 |
| ^1Ag | 3 | 0.5434081 | 14.78689 | 119264.282 | 2.96 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5731853 | 15.59717 | 125799.632 | 7.99 |
| ^3Ag | 2 | 0.6076077 | 16.53385 | 133354.474 | 97.84 |
| ^3Ag | 3 | 0.6988334 | 19.01622 | 153376.197 | 89.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4114543 | 11.19624 | 90303.774 | 41.02 |
| ^1B3u | 2 | 0.5317957 | 14.47090 | 116715.659 | 39.74 |
| ^1B3u | 3 | 0.5624342 | 15.30461 | 123440.042 | 16.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3764206 | 10.24292 | 82614.762 | 92.54 |
| ^3B3u | 2 | 0.4285318 | 11.66094 | 94051.863 | 4.44 |
| ^3B3u | 3 | 0.4801086 | 13.06442 | 105371.666 | 29.03 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4114543 | 11.19624 | 90303.774 | 41.02 |
| ^1B2u | 2 | 0.5317957 | 14.47090 | 116715.659 | 39.74 |
| ^1B2u | 3 | 0.5624342 | 15.30461 | 123440.042 | 16.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3764206 | 10.24292 | 82614.762 | 92.54 |
| ^3B2u | 2 | 0.4285318 | 11.66094 | 94051.863 | 4.44 |
| ^3B2u | 3 | 0.4801086 | 13.06442 | 105371.666 | 29.03 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4691717 | 12.76681 | 102971.286 | 0.02 |
| ^1B1g | 2 | 0.5270492 | 14.34174 | 115673.922 | 0.20 |
| ^1B1g | 3 | 0.5434041 | 14.78678 | 119263.414 | 1.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4031664 | 10.97072 | 88484.802 | 0.32 |
| ^3B1g | 2 | 0.4547235 | 12.37366 | 99800.265 | 1.03 |
| ^3B1g | 3 | 0.5196074 | 14.13924 | 114040.643 | 0.71 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2546292 | 6.92881 | 55884.648 | 95.86 |
| ^1B1u | 2 | 0.4002112 | 10.89030 | 87836.201 | 96.32 |
| ^1B1u | 3 | 0.6160719 | 16.76417 | 135212.156 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1478961 | 4.02446 | 32459.437 | 99.36 |
| ^3B1u | 2 | 0.1963536 | 5.34305 | 43094.628 | 99.32 |
| ^3B1u | 3 | 0.5341936 | 14.53615 | 117241.935 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2510545 | 6.83154 | 55100.101 | 93.00 |
| ^1B2g | 2 | 0.5795611 | 15.77066 | 127198.956 | 91.73 |
| ^1B2g | 3 | 0.6656160 | 18.11233 | 146085.822 | 32.74 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2072383 | 5.63924 | 45483.552 | 98.49 |
| ^3B2g | 2 | 0.5400740 | 14.69616 | 118532.548 | 98.38 |
| ^3B2g | 3 | 0.6261232 | 17.03768 | 137418.149 | 14.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2510545 | 6.83154 | 55100.101 | 93.00 |
| ^1B3g | 2 | 0.5795611 | 15.77066 | 127198.956 | 91.73 |
| ^1B3g | 3 | 0.6656160 | 18.11233 | 146085.822 | 32.74 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2072383 | 5.63924 | 45483.552 | 98.49 |
| ^3B3g | 2 | 0.5400740 | 14.69616 | 118532.548 | 98.38 |
| ^3B3g | 3 | 0.6261232 | 17.03768 | 137418.149 | 14.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2364126 | 6.43311 | 51886.564 | 97.33 |
| ^1Au | 2 | 0.2546288 | 6.92880 | 55884.557 | 95.86 |
| ^1Au | 3 | 0.8469230 | 23.04595 | 185878.122 | 61.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1963528 | 5.34303 | 43094.456 | 99.32 |
| ^3Au | 2 | 0.2266808 | 6.16830 | 49750.680 | 98.83 |
| ^3Au | 3 | 0.6706153 | 18.24837 | 147183.040 | 1.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9024891419
2 ^1Ag -108.7764162345
3 ^1Ag -108.7600583972
1 ^3Ag -108.7302811495
2 ^3Ag -108.6958587570
3 ^3Ag -108.6046330738
1 ^1B3u -108.8920121812
2 ^1B3u -108.7716707763
3 ^1B3u -108.7410322320
1 ^3B3u -108.9270458979
2 ^3B3u -108.8749346297
3 ^3B3u -108.8233578111
1 ^1B2u -108.8920121812
2 ^1B2u -108.7716707763
3 ^1B2u -108.7410322320
1 ^3B2u -108.9270458979
2 ^3B2u -108.8749346297
3 ^3B2u -108.8233578111
1 ^1B1g -108.8342947464
2 ^1B1g -108.7764172799
3 ^1B1g -108.7600623489
1 ^3B1g -108.9003000269
2 ^3B1g -108.8487429814
3 ^3B1g -108.7838590443
1 ^1B1u -109.0488372600
2 ^1B1u -108.9032552700
3 ^1B1u -108.6873945343
1 ^3B1u -109.1555703759
2 ^3B1u -109.1071128773
3 ^3B1u -108.7692728849
1 ^1B2g -109.0524119203
2 ^1B2g -108.7239053619
3 ^1B2g -108.6378504666
1 ^3B2g -109.0962281418
2 ^3B2g -108.7633924223
3 ^3B2g -108.6773432894
1 ^1B3g -109.0524119203
2 ^1B3g -108.7239053619
3 ^1B3g -108.6378504666
1 ^3B3g -109.0962281418
2 ^3B3g -108.7633924223
3 ^3B3g -108.6773432894
1 ^1Au -109.0670538711
2 ^1Au -109.0488376757
3 ^1Au -108.4565434058
1 ^3Au -109.1071136613
2 ^3Au -109.0767856742
3 ^3Au -108.6328511721
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8371.828 1802.353
Date and time (Linux) : Wed Oct 9 10:00:42 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 19 minutes 32 seconds
Total wall time used in DALTON: 30 minutes 3 seconds
Date and time (Linux) : Wed Oct 9 10:00:42 2019
Host name : nazare078.cluster
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