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BSE-PES/Data/diatomics/N2/TZ/n2_n2-26.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:33:36 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 1.30000000 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 1.3000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
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: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.253859 0.000000 1.000000 0.000000
IC 13.253859 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38130.71 MHz ( 1.271903 cm-1)
@ Nuclear repulsion energy : 18.846153846154 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 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
-15.676106 -1.258018 -0.521574
Huckel EHT eigenvalues for symmetry : 2
-0.603900
Huckel EHT eigenvalues for symmetry : 3
-0.603900
Huckel EHT eigenvalues for symmetry : 5
-15.676958 -0.844796 -0.300148
Huckel EHT eigenvalues for symmetry : 6
-0.413500
Huckel EHT eigenvalues for symmetry : 7
-0.413500
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:33:36 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.02 seconds
@ 1 -108.623620001 2.01D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012615
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.800705682 3.42D-01 -1.77D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009314
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.806589509 7.72D-02 -5.88D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011467
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.807120103 1.65D-02 -5.31D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010789
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.807147988 3.18D-03 -2.79D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010915
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.807149090 3.76D-04 -1.10D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010886
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.807149102 3.53D-05 -1.21D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010888
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.807149102 6.02D-06 -1.35D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010888
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.807149102 5.74D-07 -4.09D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.807149102079 5.74D-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 -15.76284703 -1.29258337 -0.59908316 0.38930177 0.57698410
1.07439946 1.64448233 1.92657222 2.86463010 3.83239291
4.06162889 4.73658997 5.61830860 6.29890268 8.36956081
11.65398877
2 B3u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503
4.08064662 5.05438241 5.44374653
3 B2u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503
4.08064662 5.05438241 5.44374653
4 B1g 1.07439946 3.83239291 4.73658997
5 B1u -15.76177118 -0.86007477 0.34293910 0.57375279 0.82133899
1.41441208 1.80863713 1.99153199 4.16050127 4.67506525
4.71177205 4.93969044 6.14421506 8.91995049 11.01451007
11.83479170
6 B2g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953
4.96913675 5.67720539 6.01321885
7 B3g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953
4.96913675 5.67720539 6.01321885
8 Au 1.41441208 4.67506525 4.93969044
E(LUMO) : 0.04423474 au (symmetry 6)
- E(HOMO) : -0.51811521 au (symmetry 3)
------------------------------------------
gap : 0.56234995 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.034
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.807149102079
@ Nuclear repulsion: 18.846153846154
@ Electronic energy: -127.653302948233
@ Final gradient norm: 0.000000574493
Date and time (Linux) : Wed Oct 9 08:33:36 2019
Host name : nazare087.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 -0.0097 0.0041 0.0240 -0.0419 -0.0000 -0.2572
2 N :s -0.0096 0.6297 0.2342 -0.2211 -0.1224 -0.0000 -1.3108
3 N :s 0.0028 0.0031 -0.0069 -0.5693 -0.0470 0.0000 0.7530
4 N :s 0.0004 -0.0940 0.1502 2.2668 0.0096 0.0000 -1.3250
5 N :pz -0.0039 -0.2111 0.6756 -0.1191 0.0046 -0.0000 0.1468
6 N :pz 0.0028 0.0157 -0.0302 -0.0797 1.0021 -0.0000 -0.7004
7 N :pz 0.0011 0.0475 -0.0525 0.0463 -1.1310 0.0000 0.5860
8 N :dxx 0.0007 -0.0018 0.0019 -0.0619 0.0048 0.0062 0.0987
9 N :dyy 0.0007 -0.0018 0.0019 -0.0619 0.0048 -0.0062 0.0987
10 N :dzz 0.0010 0.0076 -0.0088 -0.0656 -0.0160 0.0000 0.0905
11 N :dxx 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 -0.3242 0.8327
12 N :dyy 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 0.3242 0.8327
13 N :dzz 0.0014 0.0121 -0.0212 -0.4331 -0.0526 0.0000 0.2146
14 N :fxxz -0.0001 0.0003 0.0003 -0.0006 -0.0655 0.0063 0.0392
15 N :fyyz -0.0001 0.0003 0.0003 -0.0006 -0.0655 -0.0063 0.0392
16 N :fzzz -0.0001 -0.0027 0.0030 0.0075 -0.0650 0.0000 0.0358
Orbital 8 9 10 11 12 13
1 N :s 0.5352 -0.0467 -0.0000 0.0452 0.0000 0.0934
2 N :s 2.5377 -0.2604 -0.0000 -0.0803 0.0000 0.4484
3 N :s -0.5744 -0.0063 0.0000 0.0252 -0.0000 0.0149
4 N :s 0.1297 0.1469 0.0000 -0.2855 0.0000 -0.2913
5 N :pz 0.5050 3.0371 -0.0000 0.6649 -0.0000 0.5046
6 N :pz -1.1890 -4.3700 -0.0000 -0.0919 0.0000 -3.4814
7 N :pz 0.3307 -0.3407 -0.0000 -0.1188 -0.0000 0.5028
8 N :dxx -0.0913 0.0055 0.0083 -0.1346 -0.4112 -0.1924
9 N :dyy -0.0913 0.0055 -0.0083 -0.1346 0.4112 -0.1924
10 N :dzz -0.0920 -0.0174 -0.0000 0.3061 -0.0000 0.3314
11 N :dxx -0.3516 0.0086 -0.0460 0.2106 0.1879 0.1543
12 N :dyy -0.3516 0.0086 0.0460 0.2106 -0.1879 0.1543
13 N :dzz -0.8288 0.0989 0.0000 -0.1093 0.0000 -0.2516
14 N :fxxz 0.0795 0.2343 -0.3305 0.0698 0.0027 0.4229
15 N :fyyz 0.0795 0.2343 0.3305 0.0698 -0.0027 0.4229
16 N :fzzz 0.0572 0.3389 0.0000 -0.1742 0.0000 0.5261
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034
2 N :px -0.0168 -1.0998 0.1940 4.7660 -0.6575 0.0000 -0.4574
3 N :px 0.0220 0.8561 -0.1128 0.4257 0.0733 0.0000 0.0178
4 N :dxz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950
5 N :dxz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806
6 N :fxxx 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037
7 N :fxyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037
8 N :fxzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109
Orbital 8
1 N :px -0.8498
2 N :px 4.7810
3 N :px -0.2274
4 N :dxz 0.0230
5 N :dxz 0.0318
6 N :fxxx -0.7008
7 N :fxyy -0.7008
8 N :fxzz -0.6222
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034
2 N :py -0.0168 -1.0998 0.1940 4.7660 -0.6575 -0.0000 -0.4574
3 N :py 0.0220 0.8561 -0.1128 0.4257 0.0733 -0.0000 0.0178
4 N :dyz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950
5 N :dyz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806
6 N :fxxy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037
7 N :fyyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037
8 N :fyzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109
Orbital 8
1 N :py -0.8498
2 N :py 4.7810
3 N :py -0.2274
4 N :dyz 0.0230
5 N :dyz 0.0318
6 N :fxxy -0.7008
7 N :fyyy -0.7008
8 N :fyzz -0.6222
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0125 -0.0166 0.8224
2 N :dxy 0.6485 0.0920 -0.3757
3 N :fxyz -0.0126 0.6610 -0.0054
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7038 0.0021 0.0114 -0.0151 0.1457 -0.0000 -0.2255
2 N :s -0.0131 0.6996 -0.3583 0.0090 0.8075 -0.0000 -1.1594
3 N :s 0.0037 0.0122 -0.1242 -0.4997 0.8101 -0.0000 0.6969
4 N :s -0.0023 0.0016 -1.4564 2.8416 -9.4390 0.0000 0.8909
5 N :pz -0.0051 0.2480 0.3814 -0.6904 -0.4300 -0.0000 -0.7425
6 N :pz 0.0083 -0.0233 -0.0549 -0.0799 -0.0993 0.0000 -0.4404
7 N :pz 0.0034 -0.0272 1.6659 0.0929 4.0483 -0.0000 -1.1504
8 N :dxx 0.0009 0.0022 -0.0219 -0.0498 0.0692 0.0065 0.0914
9 N :dyy 0.0009 0.0022 -0.0219 -0.0498 0.0692 -0.0065 0.0914
10 N :dzz 0.0009 -0.0010 0.0004 -0.0535 0.0872 -0.0000 0.0611
11 N :dxx 0.0018 0.0051 -0.0642 -0.3395 0.7002 -0.3995 0.3642
12 N :dyy 0.0018 0.0051 -0.0642 -0.3395 0.7002 0.3995 0.3642
13 N :dzz 0.0002 0.0021 -0.1978 -0.5403 0.3333 -0.0000 1.4554
16 N :fzzz -0.0002 0.0008 0.0195 0.0181 0.0431 -0.0000 -0.0659
Orbital 8 9 10 11 12
1 N :s 0.3338 -0.0566 0.0000 0.0245 0.0000
2 N :s 1.7988 -0.2859 0.0000 0.2677 0.0000
3 N :s -1.0644 0.3880 0.0000 0.0594 0.0000
4 N :s 6.7625 -0.2973 -0.0000 2.6054 -0.0000
5 N :pz -0.3499 2.3755 0.0000 0.8148 0.0000
6 N :pz 0.0491 -4.0979 -0.0000 -0.5165 -0.0000
7 N :pz -2.5035 -0.7648 0.0000 -1.8359 0.0000
8 N :dxx -0.1227 0.0180 -0.2501 0.1730 -0.3374
9 N :dyy -0.1227 0.0180 0.2501 0.1730 0.3374
10 N :dzz -0.1334 0.0715 0.0000 -0.3310 0.0000
11 N :dxx -1.1666 0.2262 0.0923 -0.2725 0.2417
12 N :dyy -1.1666 0.2262 -0.0923 -0.2725 -0.2417
13 N :dzz -0.2723 0.7359 0.0000 0.8529 0.0000
14 N :fxxz -0.0139 -0.0212 0.3006 -0.0788 -0.2503
15 N :fyyz -0.0139 -0.0212 -0.3006 -0.0788 0.2503
16 N :fzzz -0.0374 0.3151 0.0000 -0.3350 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632
2 N :px -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370
3 N :px 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953
4 N :dxz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581
5 N :dxz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654
6 N :fxxx 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875
7 N :fxyy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875
8 N :fxzz 0.0058 0.0782 -0.0405 -0.3818 -0.0000 -0.0965 -0.9072
Orbital 8
1 N :px -1.6385
2 N :px 5.0813
3 N :px 0.1552
4 N :dxz 0.1103
5 N :dxz -0.8877
6 N :fxxx -0.6745
7 N :fxyy -0.6745
8 N :fxzz 0.0125
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632
2 N :py -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370
3 N :py 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953
4 N :dyz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581
5 N :dyz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654
6 N :fxxy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875
7 N :fyyy 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875
8 N :fyzz 0.0058 0.0782 -0.0405 -0.3818 0.0000 -0.0965 -0.9072
Orbital 8
1 N :py -1.6385
2 N :py 5.0813
3 N :py 0.1552
4 N :dyz 0.1103
5 N :dyz -0.8877
6 N :fxxy -0.6745
7 N :fyyy -0.6745
8 N :fyzz 0.0125
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0130 -0.5001 0.6747
2 N :dxy 0.7989 0.1845 -0.4833
3 N :fxyz 0.0101 0.6011 0.5006
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:33:36 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.3102261901997849
Iter. 1: Coupled cluster CC2 energy : -109.3090836487393744
Iter. 2: Coupled cluster CC2 energy : -109.3273950542196076
Iter. 3: Coupled cluster CC2 energy : -109.3319847946418264
Iter. 4: Coupled cluster CC2 energy : -109.3319489487203953
Iter. 5: Coupled cluster CC2 energy : -109.3319652245859714
Iter. 6: Coupled cluster CC2 energy : -109.3319750825915406
Iter. 7: Coupled cluster CC2 energy : -109.3319766419882768
Iter. 8: Coupled cluster CC2 energy : -109.3319766996554989
Iter. 9: Coupled cluster CC2 energy : -109.3319765053382753
Iter. 10: Coupled cluster CC2 energy : -109.3319765280105997
Iter. 11: Coupled cluster CC2 energy : -109.3319765025991757
Iter. 12: Coupled cluster CC2 energy : -109.3319765005351201
CC2 energy converged to within 0.10D-07 is -109.331976500535
Final 2-norm of the CC vector function: 3.84456788D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8071491021
Total MP2 energy: -109.3102261902
Total CC2 energy: -109.3319765005
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6378372900 17.3564355621
2 0.7336881828 19.9646710327
3 0.7710777912 20.9820940323
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.694139210518216
@@ 1 2 -108.598288317728773
@@ 1 3 -108.560898709328910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2135 %
Double Excitation Contribution : 6.7865 %
||T1||/||T2|| : 3.7061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.952666 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | 9204 | -0.052861 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.114987 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.114987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2150 %
Double Excitation Contribution : 10.7850 %
||T1||/||T2|| : 2.8761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.895084 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.081700 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.077379 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.154668 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.077379 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.154668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.188907
Printed all double excitations greater than 0.065681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7230 %
Double Excitation Contribution : 7.2770 %
||T1||/||T2|| : 3.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.678026 |
| 3 3 | 1 1 | 47 | | -0.678026 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.114959 |
| 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.099236 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.114959 |
| 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.099236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.192586
Printed all double excitations greater than 0.053952
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6064150836 16.5013938297
2 0.6916213543 18.8199743995
3 0.7538941989 20.5145046990
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.725561416965277
@@ 1 2 -108.640355146242186
@@ 1 3 -108.578082301668061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6923 %
Double Excitation Contribution (+/-): 0.8414 % / 1.4663 %
||T1||/||T2|| : 6.5064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.966583 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.041841 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.041841 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.034306 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.054953 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.054953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1925 %
Double Excitation Contribution (+/-): 1.0280 % / 1.7795 %
||T1||/||T2|| : 5.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.237445 |
| 3 3 | 1 1 | 47 | | -0.237445 |
| 5 5 | 1 2 | 68 | | -0.862472 |
| 5 5 | 2 2 | 69 | | 0.250121 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.036697 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.050262 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.061160 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.036697 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.050262 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.061160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8957 %
Double Excitation Contribution (+/-): 1.1357 % / 0.9686 %
||T1||/||T2|| : 6.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.643611 |
| 3 3 | 1 1 | 47 | | 0.643611 |
| 5 5 | 1 2 | 68 | | -0.284433 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | 0.031138 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | 0.031138 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.080220 |
| 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | -0.033650 |
| 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | -0.033650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029012
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4703742141 12.7995334630
2 0.6665708207 18.1383147049
3 0.7510663815 20.4375558742
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.861602286410914
@@ 2 2 -108.665405679846828
@@ 2 3 -108.580910119035792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4715 %
Double Excitation Contribution : 13.5285 %
||T1||/||T2|| : 2.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.915307 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.079982 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210986 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.171504 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.108978 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.083046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185980
Printed all double excitations greater than 0.073562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2649 %
Double Excitation Contribution : 3.7351 %
||T1||/||T2|| : 5.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.066400 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.047023 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.042375 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.054986 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5423 %
Double Excitation Contribution : 7.4577 %
||T1||/||T2|| : 3.5226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.946028 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.069320 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.059912 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.088053 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.075228 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100824 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099146 |
| 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.058641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192398
Printed all double excitations greater than 0.054617
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898399471 10.6080845799
2 0.6417742395 17.4635654084
3 0.7415986700 20.1799263395
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.942136553471613
@@ 2 2 -108.690202260988428
@@ 2 3 -108.590377830517255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1761 %
Double Excitation Contribution (+/-): 0.7200 % / 2.1039 %
||T1||/||T2|| : 5.8662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.973220 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.039379 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.058695 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.058047 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.076271 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.038357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.033609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8970 %
Double Excitation Contribution (+/-): 0.3449 % / 0.7581 %
||T1||/||T2|| : 9.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.978195 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022916 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.023854 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.025746 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.023900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0422 %
Double Excitation Contribution (+/-): 0.8814 % / 2.0764 %
||T1||/||T2|| : 5.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.965786 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.037247 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038923 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.053803 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.038960 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.041287 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.043734 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.036214 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049221 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.050331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034397
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4703742141 12.7995334630
2 0.6665708207 18.1383147049
3 0.7510663815 20.4375558742
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.861602286410914
@@ 3 2 -108.665405679846842
@@ 3 3 -108.580910119035778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4715 %
Double Excitation Contribution : 13.5285 %
||T1||/||T2|| : 2.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.915307 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.108978 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.171504 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210986 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.079982 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.083046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185980
Printed all double excitations greater than 0.073562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2649 %
Double Excitation Contribution : 3.7351 %
||T1||/||T2|| : 5.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.047023 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.066400 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.042375 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.054986 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5423 %
Double Excitation Contribution : 7.4577 %
||T1||/||T2|| : 3.5226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.946028 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.059912 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.069320 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.075228 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.088053 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099146 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100824 |
| 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.058641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192398
Printed all double excitations greater than 0.054617
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898399471 10.6080845799
2 0.6417742395 17.4635654084
3 0.7415986700 20.1799263395
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.942136553471613
@@ 3 2 -108.690202260988428
@@ 3 3 -108.590377830517241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1761 %
Double Excitation Contribution (+/-): 0.7200 % / 2.1039 %
||T1||/||T2|| : 5.8662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.973220 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.076271 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.058695 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.039379 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.038357 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.058047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.033609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8970 %
Double Excitation Contribution (+/-): 0.3449 % / 0.7581 %
||T1||/||T2|| : 9.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.978195 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022916 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.025746 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.023900 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.023854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0422 %
Double Excitation Contribution (+/-): 0.8814 % / 2.0764 %
||T1||/||T2|| : 5.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.965786 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.037247 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038923 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.041287 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.053803 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.036214 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.043734 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.050331 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049221 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.038960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034397
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
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 0.7710774485 20.9820847055
2 0.7774096427 21.1543924772
3 1.0976912619 29.8696986715
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.560899052080288
@@ 4 2 -108.554566857792864
@@ 4 3 -108.234285238634712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0768 %
Double Excitation Contribution : 9.9232 %
||T1||/||T2|| : 3.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.668311 |
| 3 2 | 1 1 | 10 | | 0.668250 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.122360 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.104249 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.070610 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.122370 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.104258 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.070616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.189818
Printed all double excitations greater than 0.063002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0916 %
Double Excitation Contribution : 8.9084 %
||T1||/||T2|| : 3.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.672194 |
| 3 2 | 1 1 | 10 | | -0.672179 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.106322 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.060512 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.106322 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.064313 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.106324 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.106324 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.064314 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.060513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6027 %
Double Excitation Contribution : 84.3973 %
||T1||/||T2|| : 0.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.134637 |
| 2 3 | 2 1 | 18 | | 0.243593 |
| 3 2 | 1 1 | 10 | | 0.134637 |
| 3 2 | 2 1 | 11 | | 0.243589 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.482442 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.431958 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482445 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.431976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.079000
Printed all double excitations greater than 0.183736
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
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 0.7640691559 20.7913793649
2 0.7771835564 21.1482403556
3 1.0990741346 29.9073285517
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.567907344608670
@@ 4 2 -108.554792944109138
@@ 4 3 -108.232902365939992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7238 %
Double Excitation Contribution (+/-): 0.3075 % / 1.9687 %
||T1||/||T2|| : 6.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.696228 |
| 3 2 | 1 1 | 10 | | 0.696241 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.052806 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.043674 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.032840 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.052805 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.043673 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.032839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2438 %
Double Excitation Contribution (+/-): 0.3206 % / 2.4356 %
||T1||/||T2|| : 5.9398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.694485 |
| 3 2 | 1 1 | 10 | | 0.694522 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064456 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.045386 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.036938 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.064453 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.045382 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.036937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.033204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0052 %
Double Excitation Contribution (+/-): 0.1326 % / 58.8621 %
||T1||/||T2|| : 0.8337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.191595 |
| 2 3 | 2 1 | 18 | | 0.405233 |
| 3 2 | 1 1 | 10 | | 0.191579 |
| 3 2 | 2 1 | 11 | | 0.405200 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.410705 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.352259 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.410739 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.352285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.128071
Printed all double excitations greater than 0.153616
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2848981979 7.7524743243
2 0.4275515286 11.6342689134
3 0.6045598309 16.4509098375
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.047078302614551
@@ 5 2 -108.904424971967217
@@ 5 3 -108.727416669598952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3625 %
Double Excitation Contribution : 2.6375 %
||T1||/||T2|| : 6.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.692414 |
| 7 3 | 1 1 | 51 | | 0.692414 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.035289 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.035289 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.039135 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.039135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7941 %
Double Excitation Contribution : 3.2059 %
||T1||/||T2|| : 5.4948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.407247 |
| 5 1 | 2 3 | 30 | | 0.289626 |
| 6 2 | 1 1 | 43 | | 0.588218 |
| 7 3 | 1 1 | 51 | | 0.588218 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.044209 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.044209 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.036852 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.036852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0534 %
Double Excitation Contribution : 5.9466 %
||T1||/||T2|| : 3.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.892545 |
| 6 2 | 1 1 | 43 | | 0.222072 |
| 7 3 | 1 1 | 51 | | 0.222072 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.048875 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.076443 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.101787 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.101787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.193962
Printed all double excitations greater than 0.048771
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1749338479 4.7601921460
2 0.2188416835 5.9549851307
3 0.5063433655 13.7783038607
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.157042652656273
@@ 5 2 -109.113134817041200
@@ 5 3 -108.825633135038089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4164 %
Double Excitation Contribution (+/-): 0.1986 % / 0.3849 %
||T1||/||T2|| : 13.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.693175 |
| 7 3 | 1 1 | 51 | | 0.693175 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004661 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003986 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007281 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006228 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003779 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003986 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007281 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006228 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003779 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004661 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.012225 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006640 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004251 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004247 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014330 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006655 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004320 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003420 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004018 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004453 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003420 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004018 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004453 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003685 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010379 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.012225 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009697 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004723 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003461 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011748 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006640 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.005002 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004251 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014330 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006655 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004320 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004247 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004330 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003220 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004330 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003220 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009626 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003687 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009626 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003687 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004208 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003147 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003724 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003341 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005582 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004208 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005622 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005844 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006958 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003461 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003289 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008540 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003325 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003545 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009809 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008134 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003289 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003443 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009809 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009626 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003687 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009626 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003687 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003147 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003724 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003341 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005582 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004208 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004208 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009809 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005622 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005844 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006958 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003461 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008134 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009809 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003289 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003289 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008540 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003325 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003545 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003443 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010379 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011748 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005002 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009697 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004723 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003685 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3819 %
Double Excitation Contribution (+/-): 0.1511 % / 0.4669 %
||T1||/||T2|| : 12.6805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.696002 |
| 7 3 | 1 1 | 51 | | -0.696002 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004320 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004324 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007336 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006471 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003808 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004324 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.007336 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006471 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003808 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004320 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011568 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013754 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005322 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011574 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005381 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004136 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014678 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006876 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004341 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003278 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004129 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004721 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004140 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004153 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003278 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004129 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004721 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004140 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011731 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011568 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011574 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005381 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004153 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007810 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013754 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004482 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005322 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014678 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.006876 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004341 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004136 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004007 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003165 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004007 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003165 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003150 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009564 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003697 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003220 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003880 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003460 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005530 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003807 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005871 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005833 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.007200 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003419 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003902 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003266 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003432 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004563 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003284 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009526 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003532 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003914 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009488 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003973 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003399 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003220 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003150 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009564 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003697 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003880 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003460 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005530 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003807 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003973 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005871 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004563 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.005833 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.007200 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | -0.003419 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003432 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003902 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009488 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003266 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003284 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.009526 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003532 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003914 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003399 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005049 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004791 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003665 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004948 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004949 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005049 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004791 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.011731 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007810 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004482 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003665 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004948 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4174 %
Double Excitation Contribution (+/-): 0.5248 % / 1.0578 %
||T1||/||T2|| : 7.8858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.910045 |
| 5 1 | 2 3 | 30 | | -0.353968 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045800 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045800 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036206 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025160
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2513928554 6.8407475746
2 0.5848165601 15.9136681082
3 0.7844771885 21.3467101790
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.080583645184703
@@ 6 2 -108.747159940471192
@@ 6 3 -108.547499312080731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3456 %
Double Excitation Contribution : 5.6544 %
||T1||/||T2|| : 4.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961590 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.051198 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.066123 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.125398 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.103550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194263
Printed all double excitations greater than 0.047558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2722 %
Double Excitation Contribution : 2.7278 %
||T1||/||T2|| : 5.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.921609 |
| 5 2 | 2 1 | 26 | | -0.303160 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.037469 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.033856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3763 %
Double Excitation Contribution : 5.6237 %
||T1||/||T2|| : 4.0966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.296035 |
| 5 2 | 2 1 | 26 | | 0.916236 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.098310 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.061153 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.085660 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.063519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194295
Printed all double excitations greater than 0.047428
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2132253250 5.8021562410
2 0.5378322791 14.6351607881
3 0.7685077628 20.9121600016
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.118751175568221
@@ 6 2 -108.794144221398369
@@ 6 3 -108.563468737744557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4839 %
Double Excitation Contribution (+/-): 0.4712 % / 1.0448 %
||T1||/||T2|| : 8.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.981092 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026581 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.039475 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050753 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.039386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2983 %
Double Excitation Contribution (+/-): 0.1699 % / 0.5318 %
||T1||/||T2|| : 11.8958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.897594 |
| 5 2 | 2 1 | 26 | | -0.361076 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007001 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008184 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.004087 |
| 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004005 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008184 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004982 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012402 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003830 |
| 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004247 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010607 |
| 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.004036 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | -0.003555 |
| 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.006764 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.005762 |
| 7 2 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.003451 |
| 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004150 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003618 |
| 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | 0.003720 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.004315 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006271 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016413 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004453 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004457 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.003577 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.003803 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.006829 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.008744 |
| 5 1 1 2 | 11 12 3 1 | 39 33 | (+) 2727 | 0.003452 |
| 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.004228 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.003622 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.003639 |
| 6 1 2 2 | 4 7 1 1 | 46 28 | (-) 2314 | 0.003524 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004435 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.005284 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.005883 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.009716 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.005334 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | 0.003681 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | 0.004324 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.010318 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.007529 |
| 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004800 |
| 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003765 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.004168 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.005387 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.006041 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.005154 |
| 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004494 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | 0.003851 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.005408 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.010053 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.011732 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.007695 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.007190 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004522 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.006201 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.008792 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.010441 |
| 6 1 1 1 | 5 11 1 3 | 5 37 | (-) 6437 | 0.004579 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.004923 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004252 |
| 6 1 1 1 | 7 12 1 3 | 7 38 | (-) 6494 | 0.003570 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.004595 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004708 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.007930 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008519 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | 0.003663 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.008656 |
| 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003652 |
| 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003977 |
| 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.007161 |
| 6 1 1 1 | 7 13 1 3 | 7 39 | (+) 6549 | -0.003616 |
| 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.004346 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004159 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004032 |
| 5 1 2 1 | 9 10 1 3 | 33 36 | (+) 6410 | -0.003644 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.003875 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004904 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003716 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004738 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | 0.006993 |
| 5 1 2 1 | 12 11 1 3 | 36 37 | (-) 6468 | 0.003976 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003657 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006162 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009426 |
| 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | 0.003515 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.003652 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011281 |
| 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.004868 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | 0.004258 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.007935 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | -0.004584 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.003829 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | 0.006618 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | -0.008392 |
| 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | 0.005099 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | 0.006565 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | 0.008667 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.003791 |
| 6 2 1 2 | 8 5 3 1 | 24 44 | (-) 6841 | 0.003655 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | 0.008870 |
| 5 2 2 2 | 7 1 1 1 | 31 40 | (-) 6628 | -0.003402 |
| 5 2 2 2 | 9 1 1 1 | 33 40 | (+) 6630 | -0.003482 |
| 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.004147 |
| 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003842 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.005006 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005006 |
| 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004455 |
| 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.004097 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004904 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003716 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.006961 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.004504 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | 0.007081 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007362 |
| 7 2 1 3 | 3 2 1 1 | 3 18 | (+) 9845 | 0.003734 |
| 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003947 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.006059 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.006923 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.004280 |
| 6 3 3 1 | 3 2 1 3 | 20 16 | (-) 10987 | 0.003739 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003496 |
| 6 3 3 1 | 2 4 1 3 | 19 18 | (-) 11048 | 0.003540 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.008399 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.003941 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005482 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.012120 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (+) 11026 | 0.003859 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004479 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004597 |
| 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.004128 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.003580 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004451 |
| 7 1 2 3 | 6 8 1 1 | 15 32 | (+) 11478 | 0.003452 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004494 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.004117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0317 %
Double Excitation Contribution (+/-): 0.5406 % / 1.4278 %
||T1||/||T2|| : 7.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.380414 |
| 5 2 | 2 1 | 26 | | 0.803779 |
| 6 1 | 1 2 | 9 | | 0.367919 |
| 6 1 | 2 3 | 18 | | 0.198723 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035465 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.034351 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.034063 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.039579 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | 0.029858 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.029944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028060
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2513928554 6.8407475746
2 0.5848165601 15.9136681082
3 0.7844771885 21.3467101790
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.080583645184703
@@ 7 2 -108.747159940471192
@@ 7 3 -108.547499312080731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3456 %
Double Excitation Contribution : 5.6544 %
||T1||/||T2|| : 4.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961590 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.051198 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.066123 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.103550 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.125398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194263
Printed all double excitations greater than 0.047558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2722 %
Double Excitation Contribution : 2.7278 %
||T1||/||T2|| : 5.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.921609 |
| 5 3 | 2 1 | 29 | | -0.303160 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.037469 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.033856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3763 %
Double Excitation Contribution : 5.6237 %
||T1||/||T2|| : 4.0966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.296035 |
| 5 3 | 2 1 | 29 | | 0.916236 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.085660 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.063519 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.098310 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.061153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194295
Printed all double excitations greater than 0.047428
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2132253250 5.8021562410
2 0.5378322791 14.6351607881
3 0.7685077628 20.9121600016
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.118751175568221
@@ 7 2 -108.794144221398369
@@ 7 3 -108.563468737744557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4839 %
Double Excitation Contribution (+/-): 0.4712 % / 1.0448 %
||T1||/||T2|| : 8.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.981092 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026581 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.039386 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050753 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.039475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2983 %
Double Excitation Contribution (+/-): 0.1699 % / 0.5318 %
||T1||/||T2|| : 11.8958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.897594 |
| 5 3 | 2 1 | 29 | | -0.361076 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007001 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008184 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008184 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.004087 |
| 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.004005 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004982 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012402 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003830 |
| 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004247 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.004315 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010607 |
| 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.004036 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | -0.003555 |
| 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.006764 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.005762 |
| 7 3 3 1 | 7 5 1 3 | 57 19 | (-) 1569 | 0.003451 |
| 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004150 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003618 |
| 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.003720 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006271 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.003580 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.008744 |
| 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.004228 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.003639 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016413 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004453 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004457 |
| 5 1 1 3 | 9 9 3 1 | 37 33 | (+) 2725 | -0.003452 |
| 5 1 1 3 | 9 9 3 1 | 37 33 | (-) 2725 | 0.003524 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.003803 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.006829 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.003577 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004435 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.006041 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.005154 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.005408 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.011732 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.007190 |
| 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.006201 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.005284 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.005883 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004494 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003765 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.005334 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | 0.003681 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | 0.004324 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.010318 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.007529 |
| 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004800 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.009716 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.004168 |
| 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.004097 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004904 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003716 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.004504 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.008792 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004032 |
| 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.004346 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004159 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.003652 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005006 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011281 |
| 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.004868 |
| 7 2 1 2 | 1 2 1 1 | 1 41 | (+) 8248 | -0.003644 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.003875 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004904 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003716 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | 0.004258 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.007935 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | -0.004584 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.003829 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004738 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | 0.006993 |
| 7 2 1 2 | 4 3 1 1 | 4 42 | (-) 8306 | 0.003976 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003657 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006162 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | 0.006618 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | -0.008392 |
| 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | 0.005099 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | -0.007081 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | 0.008667 |
| 7 2 1 2 | 1 6 1 1 | 1 45 | (+) 8468 | -0.003482 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.005006 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.006961 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.004923 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004252 |
| 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.007161 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.010441 |
| 5 2 3 2 | 8 2 1 1 | 35 41 | (-) 8282 | 0.004579 |
| 5 2 3 2 | 3 3 1 1 | 30 42 | (-) 8332 | 0.003570 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.004595 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004708 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.007930 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008519 |
| 5 2 3 2 | 3 4 1 1 | 30 43 | (+) 8387 | -0.003616 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | 0.006565 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | 0.003663 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.008656 |
| 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003652 |
| 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003977 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007362 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009426 |
| 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | 0.003515 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | 0.008870 |
| 3 2 5 2 | 6 5 2 1 | 54 44 | (-) 8466 | -0.003402 |
| 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003842 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.003791 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (+) 8679 | -0.003734 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.004147 |
| 3 3 5 3 | 6 2 2 1 | 54 48 | (-) 8686 | 0.003655 |
| 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004455 |
| 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.004117 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004451 |
| 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003947 |
| 8 1 1 2 | 3 11 3 1 | 9 32 | (-) 11472 | 0.003540 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.008399 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.003941 |
| 7 1 2 2 | 1 9 1 1 | 10 30 | (-) 11411 | 0.003739 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003496 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.012120 |
| 7 1 2 2 | 8 11 1 1 | 17 32 | (+) 11480 | 0.003452 |
| 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.004128 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005482 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.005387 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (+) 11450 | 0.003859 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004479 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004597 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.003622 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004494 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.006059 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | -0.003851 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.010053 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.007695 |
| 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004522 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.004280 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.006923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0317 %
Double Excitation Contribution (+/-): 0.5406 % / 1.4278 %
||T1||/||T2|| : 7.0572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.380414 |
| 5 3 | 2 1 | 29 | | 0.803779 |
| 7 1 | 1 2 | 9 | | 0.367919 |
| 7 1 | 2 3 | 18 | | 0.198723 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035465 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.039579 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.029944 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.034351 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.034063 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | -0.029858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028060
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589263514 7.0457444312
2 0.2848983065 7.7524772783
3 0.9007002199 24.5092997411
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.073050149092822
@@ 8 2 -109.047078194058869
@@ 8 3 -108.431276280656448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8110 %
Double Excitation Contribution : 2.1890 %
||T1||/||T2|| : 6.6845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.692702 |
| 7 2 | 1 1 | 10 | | 0.692707 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008666 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | 0.005999 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008666 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | -0.005999 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.014689 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.013166 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | 853 | -0.007560 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.014689 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.013165 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | 860 | 0.007559 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012540 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006554 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006625 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009702 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.028121 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.020755 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.009495 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007359 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008862 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008862 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.024890 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024686 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.010314 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007359 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.010040 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013158 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.005949 |
| 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006475 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009701 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.024890 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024687 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.010314 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007358 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.028120 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.020755 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.009494 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007358 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.010041 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012540 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006554 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006625 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013158 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.005949 |
| 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006474 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.008117 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006453 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.008117 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006453 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020254 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007563 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020254 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007563 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.005996 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008143 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006112 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005979 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.011446 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008465 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008465 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009143 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009143 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006201 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006970 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006970 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006688 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020332 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006201 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006688 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006994 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020332 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020254 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007562 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020254 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007562 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008465 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.005995 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008142 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006112 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005980 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.011447 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008465 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006201 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006970 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006201 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009143 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009143 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006970 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020331 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020331 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006688 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006688 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006994 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009702 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006742 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007359 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009783 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013719 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008643 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006015 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.010041 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014337 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.010673 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007359 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.006785 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006742 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009701 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007358 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.010673 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007358 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008643 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014337 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013719 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006015 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.010041 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.006786 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.005918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3626 %
Double Excitation Contribution : 2.6374 %
||T1||/||T2|| : 6.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692416 |
| 7 2 | 1 1 | 10 | | 0.692413 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.039133 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.039133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6553 %
Double Excitation Contribution : 6.3447 %
||T1||/||T2|| : 3.8420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.678268 |
| 7 2 | 2 1 | 11 | | 0.678233 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.072493 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.085600 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.085593 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.072498 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.055691 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.055697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050377
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188411420 5.9549703958
2 0.2563379779 6.9753112044
3 0.8940022949 24.3270399308
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.113135358539893
@@ 8 2 -109.075638522630157
@@ 8 3 -108.437974205645062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3819 %
Double Excitation Contribution (+/-): 0.1511 % / 0.4669 %
||T1||/||T2|| : 12.6805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696001 |
| 7 2 | 1 1 | 10 | | 0.696004 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004320 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004320 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007337 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006471 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003809 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007337 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006471 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003808 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006424 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003313 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.011956 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009512 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004630 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004324 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004324 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014289 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.011117 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.005034 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004784 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011730 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014289 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007810 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.011117 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004482 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.005034 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.011956 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009512 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004630 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006424 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003314 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004784 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.004008 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003165 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.004007 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003165 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009564 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003697 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003149 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003221 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003879 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003460 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005530 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003808 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005871 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004563 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003284 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009526 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.005833 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.007199 |
| 6 1 1 3 | 6 1 3 1 | 22 25 | (+) 3778 | 0.003419 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003973 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003431 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003531 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003914 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004948 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003902 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003267 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003399 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009488 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003149 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003221 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009564 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003697 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003808 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003880 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003460 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005530 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005870 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.005833 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.007199 |
| 7 1 1 2 | 8 7 2 1 | 16 28 | (+) 6852 | 0.003419 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003431 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004563 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003902 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003973 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004948 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009488 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003267 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003284 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009526 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003531 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003914 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003399 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005049 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004791 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003279 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003666 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004129 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004721 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004992 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004136 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003504 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004949 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006947 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003599 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003278 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011731 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007810 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003279 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004482 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005049 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004791 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003666 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003505 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003599 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004136 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006947 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004992 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004949 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003278 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004129 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1857 %
Double Excitation Contribution (+/-): 0.1834 % / 0.6309 %
||T1||/||T2|| : 11.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697463 |
| 7 2 | 1 1 | 10 | | -0.697443 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.019466 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.019466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3472 %
Double Excitation Contribution (+/-): 0.3220 % / 1.3308 %
||T1||/||T2|| : 7.7139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.692130 |
| 7 2 | 2 1 | 11 | | 0.692045 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.031123 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.037634 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.037631 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.031124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025712
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3319765005351201
Iter. 1: Coupled cluster CCSD energy : -109.2224320415059680
Iter. 2: Coupled cluster CCSD energy : -109.2596033380709315
Iter. 3: Coupled cluster CCSD energy : -109.2640482672869524
Iter. 4: Coupled cluster CCSD energy : -109.2673994968154432
Iter. 5: Coupled cluster CCSD energy : -109.2681260535191541
Iter. 6: Coupled cluster CCSD energy : -109.2682657750342372
Iter. 7: Coupled cluster CCSD energy : -109.2683070416136673
Iter. 8: Coupled cluster CCSD energy : -109.2683156758658356
Iter. 9: Coupled cluster CCSD energy : -109.2683151547650340
Iter. 10: Coupled cluster CCSD energy : -109.2683155370646944
Iter. 11: Coupled cluster CCSD energy : -109.2683152772562778
Iter. 12: Coupled cluster CCSD energy : -109.2683154209367586
Iter. 13: Coupled cluster CCSD energy : -109.2683153604358210
Iter. 14: Coupled cluster CCSD energy : -109.2683153878091815
Iter. 15: Coupled cluster CCSD energy : -109.2683153902742674
CCSD energy converged to within 0.10D-07 is -109.268315390274
Final 2-norm of the CC vector function: 4.08821550D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.3319765005
Total CCSD energy: -109.2683153903
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4325738832 11.7709341344
2 0.5735691470 15.6076104302
3 0.5778353701 15.7237002664
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.835741507095008
@@ 1 2 -108.694746243265769
@@ 1 3 -108.690480020156571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2104 %
Double Excitation Contribution : 98.7896 %
||T1||/||T2|| : 0.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.065820 |
| 2 2 | 2 1 | 41 | | -0.025720 |
| 3 3 | 1 1 | 47 | | 0.065820 |
| 3 3 | 2 1 | 48 | | -0.025720 |
| 5 5 | 1 2 | 68 | | -0.034439 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.382184 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.382184 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.765141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.022004
Printed all double excitations greater than 0.198786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3138 %
Double Excitation Contribution : 94.6862 %
||T1||/||T2|| : 0.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.154886 |
| 2 2 | 2 1 | 41 | | 0.047270 |
| 3 3 | 1 1 | 47 | | 0.154886 |
| 3 3 | 2 1 | 48 | | -0.047270 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.286444 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.286444 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.591875 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.591875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.046103
Printed all double excitations greater than 0.194614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5519 %
Double Excitation Contribution : 88.4481 %
||T1||/||T2|| : 0.3614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.227911 |
| 2 2 | 2 1 | 41 | | 0.070014 |
| 3 3 | 1 1 | 47 | | 0.227911 |
| 3 3 | 2 1 | 48 | | -0.070014 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.531291 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.531291 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.293526 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.293526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.067976
Printed all double excitations greater than 0.188094
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155976665 16.7512646223
2 0.6240707668 16.9818294087
3 0.6885660090 18.7368342241
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.652717723760276
@@ 1 2 -108.644244623505926
@@ 1 3 -108.579749381299152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3194 %
Double Excitation Contribution (+/-): 0.3646 % / 1.3161 %
||T1||/||T2|| : 7.6486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.965820 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.026705 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.042727 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.042727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7085 %
Double Excitation Contribution (+/-): 61.0076 % / 7.2839 %
||T1||/||T2|| : 0.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.197989 |
| 2 2 | 1 1 | 40 | | 0.333037 |
| 3 3 | 1 1 | 47 | | 0.333037 |
| 5 5 | 1 2 | 68 | | 0.180349 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.748495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.112621
Printed all double excitations greater than 0.165277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0655 %
Double Excitation Contribution (+/-): 1.0782 % / 4.8563 %
||T1||/||T2|| : 3.9813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.214699 |
| 5 5 | 1 2 | 68 | | -0.856413 |
| 5 5 | 2 2 | 69 | | 0.302470 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.061193 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.061193 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.076827 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.106329 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.106329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048722
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4365812953 11.8799813662
2 0.5799753518 15.7819321296
3 0.6195558535 16.8589723703
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.831734094941439
@@ 2 2 -108.688340038493251
@@ 2 3 -108.648759536730623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8361 %
Double Excitation Contribution : 37.1639 %
||T1||/||T2|| : 1.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.779758 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.454732 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.174330 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.278798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.158538
Printed all double excitations greater than 0.121924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8718 %
Double Excitation Contribution : 70.1282 %
||T1||/||T2|| : 0.6527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.535766 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.393706 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.291874 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.613453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.109310
Printed all double excitations greater than 0.167485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2152 %
Double Excitation Contribution : 80.7848 %
||T1||/||T2|| : 0.4877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.369393 |
| 2 1 | 1 3 | 15 | | -0.096151 |
| 6 5 | 1 2 | 46 | | 0.210298 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.438838 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.183321 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.718300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.087670
Printed all double excitations greater than 0.179761
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794866464 10.3263569388
2 0.4864129352 13.2359692639
3 0.5477086784 14.9039112823
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.888828743836214
@@ 2 2 -108.781902455093004
@@ 2 3 -108.720606711904068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3905 %
Double Excitation Contribution (+/-): 0.1517 % / 3.4578 %
||T1||/||T2|| : 5.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.967726 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.042710 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049492 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.111732 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.076590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196357
Printed all double excitations greater than 0.037997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6954 %
Double Excitation Contribution (+/-): 13.2767 % / 83.0279 %
||T1||/||T2|| : 0.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.056878 |
| 2 1 | 1 3 | 15 | | 0.155761 |
| 2 1 | 2 3 | 16 | | -0.049773 |
| 6 5 | 1 2 | 46 | | 0.059552 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601100 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.351564 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.640298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.038447
Printed all double excitations greater than 0.196270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6113 %
Double Excitation Contribution (+/-): 38.4083 % / 50.9804 %
||T1||/||T2|| : 0.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.313671 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.602747 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.534334 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.430407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.065150
Printed all double excitations greater than 0.189091
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4365812953 11.8799813662
2 0.5799753518 15.7819321296
3 0.6195558535 16.8589723703
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.831734094941439
@@ 3 2 -108.688340038493237
@@ 3 3 -108.648759536730637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8361 %
Double Excitation Contribution : 37.1639 %
||T1||/||T2|| : 1.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.779758 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.174330 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.454732 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.278798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.158538
Printed all double excitations greater than 0.121924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8718 %
Double Excitation Contribution : 70.1282 %
||T1||/||T2|| : 0.6527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.535766 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.393706 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.613453 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.291874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.109310
Printed all double excitations greater than 0.167485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2152 %
Double Excitation Contribution : 80.7848 %
||T1||/||T2|| : 0.4877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.369393 |
| 3 1 | 1 3 | 15 | | -0.096151 |
| 7 5 | 1 2 | 46 | | 0.210298 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.183321 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.438838 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.718300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.087670
Printed all double excitations greater than 0.179761
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794866464 10.3263569388
2 0.4864129352 13.2359692639
3 0.5477086784 14.9039112823
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.888828743836214
@@ 3 2 -108.781902455093004
@@ 3 3 -108.720606711904068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3905 %
Double Excitation Contribution (+/-): 0.1517 % / 3.4578 %
||T1||/||T2|| : 5.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.967726 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.111732 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049492 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.042710 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.076590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196357
Printed all double excitations greater than 0.037997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6954 %
Double Excitation Contribution (+/-): 13.2767 % / 83.0279 %
||T1||/||T2|| : 0.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.056878 |
| 3 1 | 1 3 | 15 | | 0.155761 |
| 3 1 | 2 3 | 16 | | -0.049773 |
| 7 5 | 1 2 | 46 | | 0.059552 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601100 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.351564 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.640298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.038447
Printed all double excitations greater than 0.196270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6113 %
Double Excitation Contribution (+/-): 38.4083 % / 50.9804 %
||T1||/||T2|| : 0.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.313671 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.534334 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.602747 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.430407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.065150
Printed all double excitations greater than 0.189091
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4942364343 13.4488575039
2 0.5735689767 15.6076057951
3 0.5778356199 15.7237070623
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.774078955988344
@@ 4 2 -108.694746413604847
@@ 4 3 -108.690479770410775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0203 %
Double Excitation Contribution : 99.9797 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.010086 |
| 3 2 | 5 1 | 14 | | -0.010087 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489625 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489629 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489629 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.002853
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8342 %
Double Excitation Contribution : 97.1658 %
||T1||/||T2|| : 0.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.113116 |
| 2 3 | 2 1 | 18 | | 0.034520 |
| 3 2 | 1 1 | 10 | | -0.113116 |
| 3 2 | 2 1 | 11 | | 0.034520 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.641408 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.223002 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.641408 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.223002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.033670
Printed all double excitations greater than 0.197145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5123 %
Double Excitation Contribution : 93.4877 %
||T1||/||T2|| : 0.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.171121 |
| 2 3 | 2 1 | 18 | | 0.052570 |
| 3 2 | 1 1 | 10 | | -0.171121 |
| 3 2 | 2 1 | 11 | | 0.052570 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.619268 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.619268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.051038
Printed all double excitations greater than 0.193378
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4309755362 11.7274409017
2 0.4899078012 13.3310694061
3 0.5922034187 16.1146747578
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.837339854033672
@@ 4 2 -108.778407589067044
@@ 4 3 -108.676111971535335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3642 %
Double Excitation Contribution (+/-): 0.0751 % / 99.5608 %
||T1||/||T2|| : 0.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.039567 |
| 3 2 | 1 1 | 10 | | -0.039567 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492428 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.479802 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492428 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.479802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.012069
Printed all double excitations greater than 0.199636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5099 %
Double Excitation Contribution (+/-): 0.1825 % / 98.3076 %
||T1||/||T2|| : 0.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.082909 |
| 3 2 | 1 1 | 10 | | 0.082909 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.501694 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.465450 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.501694 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.024576
Printed all double excitations greater than 0.198484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7939 %
Double Excitation Contribution (+/-): 3.2063 % / 80.9998 %
||T1||/||T2|| : 0.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.266287 |
| 2 3 | 2 1 | 18 | | -0.084213 |
| 3 2 | 1 1 | 10 | | -0.266287 |
| 3 2 | 2 1 | 11 | | 0.084213 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.550108 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.319899 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.343572 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.319899 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.343572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.079483
Printed all double excitations greater than 0.183528
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438385187 6.6351836166
2 0.4163897540 11.3305415767
3 0.6218763918 16.9221174275
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.024476871609480
@@ 5 2 -108.851925636292350
@@ 5 3 -108.646438998507861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8495 %
Double Excitation Contribution : 4.1505 %
||T1||/||T2|| : 4.8055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.686173 |
| 7 3 | 1 1 | 51 | | 0.686173 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.053358 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.047934 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.053358 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.047934 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.048007 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.053341 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.048007 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.053341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1578 %
Double Excitation Contribution : 3.8422 %
||T1||/||T2|| : 5.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.432928 |
| 5 1 | 2 3 | 30 | | 0.321583 |
| 6 2 | 1 1 | 43 | | 0.565781 |
| 7 3 | 1 1 | 51 | | 0.565781 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050601 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8633 %
Double Excitation Contribution : 6.1367 %
||T1||/||T2|| : 3.9109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.861108 |
| 6 2 | 1 1 | 43 | | 0.245188 |
| 7 3 | 1 1 | 51 | | 0.245188 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051147 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.067734 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.078107 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.078107 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053716 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.052516 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053716 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.052516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.193766
Printed all double excitations greater than 0.049545
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1203927195 3.2760525468
2 0.1761248174 4.7926000747
3 0.4921673186 13.3925540011
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.147922670757964
@@ 5 2 -109.092190572892179
@@ 5 3 -108.776148071709443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4162 %
Double Excitation Contribution (+/-): 0.1657 % / 0.4181 %
||T1||/||T2|| : 13.0497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692785 |
| 7 3 | 1 1 | 51 | | 0.692785 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004961 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003718 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006706 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005947 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003409 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003718 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006706 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005947 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003409 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004961 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005992 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003551 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004862 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003264 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003269 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003286 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008395 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004016 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004265 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004834 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003551 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003269 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004016 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003286 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004265 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004834 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003352 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008493 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005992 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008917 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004061 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010405 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004001 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008395 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004862 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003264 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004181 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003215 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004181 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003215 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003683 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011360 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003332 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003683 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003957 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011360 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003957 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005737 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003997 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004408 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003212 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003465 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003905 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003292 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003368 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006638 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003310 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004198 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005737 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003336 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005002 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004531 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006245 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003257 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003663 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013023 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004060 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003113 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004153 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011811 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003069 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003257 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007947 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003663 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003887 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004347 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011811 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011360 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003957 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003683 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011360 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003332 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003683 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003957 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003997 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004408 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003212 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003465 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003905 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003292 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003368 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006638 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005737 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003310 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004198 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005737 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003336 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003257 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011811 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005002 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004531 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006245 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003257 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007947 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011811 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003069 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003663 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003663 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013023 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004060 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003113 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004153 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003887 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004347 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008493 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010405 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004001 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008917 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004061 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5687 %
||T1||/||T2|| : 12.2528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695529 |
| 7 3 | 1 1 | 51 | | -0.695529 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004819 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003798 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006862 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005932 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003470 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003798 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006862 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005932 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003470 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004819 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.015315 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.015266 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005771 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003744 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012456 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005022 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004673 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003325 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007638 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003930 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004158 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004992 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003959 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003626 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003744 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003325 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003930 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004158 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004992 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003959 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003352 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.015315 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012456 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005022 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003626 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003513 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.015266 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005771 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.007638 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004673 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003870 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003870 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003682 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011587 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003392 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003721 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004026 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003449 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003650 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004103 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003331 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003721 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003799 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003397 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003375 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006487 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003624 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004118 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005305 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003375 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004980 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003856 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006080 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003935 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003674 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004199 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005347 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013530 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004115 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004370 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011677 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003510 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004150 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003677 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004303 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003449 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003682 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011587 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003392 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003721 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004026 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003650 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004103 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003331 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003721 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003799 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003397 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003375 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006487 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003624 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004118 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005305 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003375 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003510 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004150 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004980 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005347 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003856 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006080 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004199 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003935 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011677 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003674 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013530 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004115 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004370 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003677 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004303 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005209 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006314 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006366 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004846 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004903 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006955 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005209 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006314 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003352 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006366 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003513 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004846 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004903 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4966 %
Double Excitation Contribution (+/-): 0.2368 % / 1.2666 %
||T1||/||T2|| : 8.0941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.886111 |
| 5 1 | 2 3 | 30 | | -0.402644 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037432 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037432 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.028852 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.028852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024523
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2387133118 6.4957196444
2 0.5456092181 14.8467820622
3 0.7031635691 19.1340540404
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.029602078439254
@@ 6 2 -108.722706172174696
@@ 6 3 -108.565151821203258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3321 %
Double Excitation Contribution : 5.6679 %
||T1||/||T2|| : 4.0796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961287 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055055 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.134415 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080952 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2983 %
Double Excitation Contribution : 4.7017 %
||T1||/||T2|| : 4.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.896177 |
| 5 2 | 2 1 | 26 | | -0.330798 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.087722 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195242
Printed all double excitations greater than 0.043367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2436 %
Double Excitation Contribution : 49.7564 %
||T1||/||T2|| : 1.0049
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 | | -0.664822 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.512676 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180990 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.366923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.141765
Printed all double excitations greater than 0.141076
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942435432 5.2856356837
2 0.4980111814 13.5515735985
3 0.6940884719 18.8871080854
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.074071847095340
@@ 6 2 -108.770304208851996
@@ 6 3 -108.574226918343115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7268 %
Double Excitation Contribution (+/-): 0.2166 % / 1.0566 %
||T1||/||T2|| : 8.8058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.981346 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024390 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031584 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048041 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9928 %
Double Excitation Contribution (+/-): 0.1363 % / 0.8709 %
||T1||/||T2|| : 9.9138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.883766 |
| 5 2 | 2 1 | 26 | | -0.388346 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.032899 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0911 %
Double Excitation Contribution (+/-): 4.3252 % / 37.5837 %
||T1||/||T2|| : 1.1773
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 | | 0.721101 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.313664 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.195355 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.468124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.152435
Printed all double excitations greater than 0.129474
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2387133118 6.4957196444
2 0.5456092181 14.8467820622
3 0.7031635691 19.1340540404
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.029602078439254
@@ 7 2 -108.722706172174696
@@ 7 3 -108.565151821203258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3321 %
Double Excitation Contribution : 5.6679 %
||T1||/||T2|| : 4.0796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961287 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055055 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080952 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.134415 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2983 %
Double Excitation Contribution : 4.7017 %
||T1||/||T2|| : 4.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.896177 |
| 5 3 | 2 1 | 29 | | -0.330798 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.087722 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.055797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195242
Printed all double excitations greater than 0.043367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2436 %
Double Excitation Contribution : 49.7564 %
||T1||/||T2|| : 1.0049
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 | | -0.664822 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180990 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.512676 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.366923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.141765
Printed all double excitations greater than 0.141076
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942435432 5.2856356837
2 0.4980111814 13.5515735985
3 0.6940884719 18.8871080854
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.074071847095340
@@ 7 2 -108.770304208851996
@@ 7 3 -108.574226918343115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7268 %
Double Excitation Contribution (+/-): 0.2166 % / 1.0566 %
||T1||/||T2|| : 8.8058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.981346 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024390 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024146 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048041 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9928 %
Double Excitation Contribution (+/-): 0.1363 % / 0.8709 %
||T1||/||T2|| : 9.9138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.883766 |
| 5 3 | 2 1 | 29 | | -0.388346 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.032899 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.027696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0911 %
Double Excitation Contribution (+/-): 4.3252 % / 37.5837 %
||T1||/||T2|| : 1.1773
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 | | 0.721101 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.195355 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.313664 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.468124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.152435
Printed all double excitations greater than 0.129474
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229151729 6.0658304166
2 0.2438385657 6.6351848955
3 0.8596426083 23.3920652972
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.045400217354356
@@ 8 2 -109.024476824609692
@@ 8 3 -108.408672781994142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1422 %
Double Excitation Contribution : 2.8578 %
||T1||/||T2|| : 5.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689832 |
| 7 2 | 1 1 | 10 | | 0.689832 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008884 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008884 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012695 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011298 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012695 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011298 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013057 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012578 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.030814 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018586 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.008143 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009288 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007241 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007241 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.025210 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024282 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009531 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009288 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014059 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014946 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012578 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.025210 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024282 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009531 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009288 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.030814 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018586 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.008143 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009288 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014059 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013057 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014946 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007307 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007307 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022797 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007867 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022797 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007867 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007590 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007550 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007807 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007096 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012792 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011009 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011009 |
| 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.006790 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010849 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010849 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006777 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008621 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008621 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007385 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023888 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006777 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007385 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007422 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009094 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023888 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022797 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007867 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022797 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007867 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011009 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007590 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007550 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007807 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007096 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012792 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011009 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006777 |
| 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.006790 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008621 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006777 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010849 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010849 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008621 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023888 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023888 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007385 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007385 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007422 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009094 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012578 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.018450 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.015676 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009288 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009889 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016649 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009427 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.012846 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006981 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014059 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018538 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.021372 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | 0.006873 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009288 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007772 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.018450 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.015676 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012578 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009288 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.012846 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.021372 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | -0.006873 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009288 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009427 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018538 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016649 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006981 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014059 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007772 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197121
Printed all double excitations greater than 0.006762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8495 %
Double Excitation Contribution : 4.1505 %
||T1||/||T2|| : 4.8056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.686174 |
| 7 2 | 1 1 | 10 | | 0.686174 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048008 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.053341 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048008 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.053341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9587 %
Double Excitation Contribution : 16.0413 %
||T1||/||T2|| : 2.2878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.640750 |
| 7 2 | 2 1 | 11 | | 0.640732 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.092353 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.117605 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.117603 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.092355 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.082463 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.082461 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.127557 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.109066 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.127559 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.109068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.183258
Printed all double excitations greater than 0.080103
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761245147 4.7925918393
2 0.2126135705 5.7855095538
3 0.7649086392 20.8142228667
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.092190875536204
@@ 8 2 -109.055701819821778
@@ 8 3 -108.503406751076554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5687 %
||T1||/||T2|| : 12.2526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.695528 |
| 7 2 | 1 1 | 10 | | 0.695528 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004819 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004819 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006861 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005932 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003470 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006861 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005932 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003470 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006939 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.008759 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007619 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003798 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003798 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014198 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009526 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004025 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004043 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.003351 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014198 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003512 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009526 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004025 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.008759 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007619 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006939 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004043 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003871 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003871 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011587 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004026 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003682 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003449 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003392 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003721 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003651 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004101 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003330 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003721 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003800 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003397 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003375 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006488 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005304 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003625 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004118 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003374 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004980 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005348 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013529 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004115 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003856 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006080 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003510 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004149 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004199 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004369 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004903 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003935 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003674 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003677 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004303 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011678 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003682 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003449 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003392 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003721 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011587 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004026 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005304 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003651 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004101 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003330 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003721 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003800 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003397 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003375 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006488 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003625 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004118 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003374 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004980 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003856 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006080 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004199 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003510 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005348 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003935 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004149 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004903 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011678 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003674 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013529 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004115 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004369 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003677 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004303 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005209 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006314 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.007480 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006438 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004846 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004158 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004992 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005213 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004673 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003744 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006955 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003325 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008716 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006949 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003930 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.003351 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.007480 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003512 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006438 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005209 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006314 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004846 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006949 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004673 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003325 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008716 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005213 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003744 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006955 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003930 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004158 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9377 %
Double Excitation Contribution (+/-): 0.1119 % / 0.9504 %
||T1||/||T2|| : 9.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.695980 |
| 7 2 | 1 1 | 10 | | -0.695980 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023900 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026730 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023900 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2638 %
Double Excitation Contribution (+/-): 0.5862 % / 96.1501 %
||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 2 | 29 | | 0.079432 |
| 6 3 | 2 1 | 19 | | -0.037643 |
| 7 2 | 2 1 | 11 | | -0.037643 |
| 8 1 | 1 3 | 7 | | -0.149085 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.675901 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.675901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.036132
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 : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.2683153902742674
Iter. 1: Coupled cluster CC3 energy : -109.3110885209975152
Iter. 2: Coupled cluster CC3 energy : -109.3021696331186092
Iter. 3: Coupled cluster CC3 energy : -109.3036321936581317
Iter. 4: Coupled cluster CC3 energy : -109.3039481322755080
Iter. 5: Coupled cluster CC3 energy : -109.3040642433858238
Iter. 6: Coupled cluster CC3 energy : -109.3041285295677199
Iter. 7: Coupled cluster CC3 energy : -109.3041482406301697
Iter. 8: Coupled cluster CC3 energy : -109.3041520846588242
Iter. 9: Coupled cluster CC3 energy : -109.3041528463988215
Iter. 10: Coupled cluster CC3 energy : -109.3041527990495183
Iter. 11: Coupled cluster CC3 energy : -109.3041529992165977
Iter. 12: Coupled cluster CC3 energy : -109.3041530036351645
CC3 energy converged to within 0.10D-07 is -109.304153003635
Final 2-norm of the CC vector function: 3.07166239D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.2683153903
Total CC3 energy: -109.3041530036
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.577835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3477497686 9.4627525631
2 0.4789236201 13.0321746325
3 0.4969596164 13.5229590581
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.956403235004657
@@ 1 2 -108.825229383582240
@@ 1 3 -108.807193387256333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7858 %
Double Excitation Contribution : 99.2142 %
||T1||/||T2|| : 0.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.021833 |
| 2 2 | 1 1 | 40 | | 0.053274 |
| 2 2 | 2 1 | 41 | | -0.021662 |
| 3 3 | 1 1 | 47 | | 0.053274 |
| 3 3 | 2 1 | 48 | | -0.021662 |
| 5 5 | 1 2 | 68 | | -0.020460 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375451 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375451 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.017729
Printed all double excitations greater than 0.199213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2019 %
Double Excitation Contribution : 99.7981 %
||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 | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | 0.020361 |
| 2 2 | 1 1 | 40 | | -0.023535 |
| 2 2 | 2 1 | 41 | | 0.011357 |
| 3 3 | 1 1 | 47 | | 0.023535 |
| 3 3 | 2 1 | 48 | | -0.011357 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.277258 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.277258 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.592582 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.592582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.008987
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1445 %
Double Excitation Contribution : 95.8555 %
||T1||/||T2|| : 0.2079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.131659 |
| 2 2 | 2 1 | 41 | | 0.051580 |
| 3 3 | 1 1 | 47 | | 0.131659 |
| 3 3 | 2 1 | 48 | | -0.051580 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.447074 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.447074 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.313094 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.313094 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.354608 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.354608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.040716
Printed all double excitations greater than 0.195812
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= 0.496960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350240 9.530528
2 0.482295 13.123920
3 0.499483 13.591635
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= 0.499483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350168 9.528545
2 0.482195 13.121205
3 0.499411 13.589669
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.804741831645956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7955 %
Double Excitation Contribution : 99.2045 %
||T1||/||T2|| : 0.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.021582 |
| 2 2 | 1 1 | 40 | | 0.053629 |
| 2 2 | 2 1 | 41 | | -0.021780 |
| 3 3 | 1 1 | 47 | | 0.053629 |
| 3 3 | 2 1 | 48 | | -0.021780 |
| 5 5 | 1 2 | 68 | | -0.020874 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375579 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375579 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.017838
Printed all double excitations greater than 0.199203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1893 %
Double Excitation Contribution : 99.8107 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | 0.019454 |
| 2 2 | 1 1 | 40 | | -0.022875 |
| 2 2 | 2 1 | 41 | | 0.010878 |
| 3 3 | 1 1 | 47 | | 0.022875 |
| 3 3 | 2 1 | 48 | | -0.010878 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.263151 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.263151 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.600665 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.600665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.008702
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4479 %
Double Excitation Contribution : 95.5521 %
||T1||/||T2|| : 0.2158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.136693 |
| 2 2 | 2 1 | 41 | | 0.052996 |
| 3 3 | 1 1 | 47 | | 0.136693 |
| 3 3 | 2 1 | 48 | | -0.052996 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.457860 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.457860 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.309586 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.309586 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.340604 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.340604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.042180
Printed all double excitations greater than 0.195502
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= 0.482195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350680 9.542501
2 0.482882 13.139890
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= 0.482882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350661 9.541967
2 0.482856 13.139181
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.821296967115501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7969 %
Double Excitation Contribution : 99.2031 %
||T1||/||T2|| : 0.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.021557 |
| 2 2 | 1 1 | 40 | | 0.053680 |
| 2 2 | 2 1 | 41 | | -0.021808 |
| 3 3 | 1 1 | 47 | | 0.053680 |
| 3 3 | 2 1 | 48 | | -0.021808 |
| 5 5 | 1 2 | 68 | | -0.020904 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375596 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375596 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.017854
Printed all double excitations greater than 0.199202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1859 %
Double Excitation Contribution : 99.8141 %
||T1||/||T2|| : 0.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | 0.019287 |
| 2 2 | 1 1 | 40 | | -0.022646 |
| 2 2 | 2 1 | 41 | | 0.010765 |
| 3 3 | 1 1 | 47 | | 0.022646 |
| 3 3 | 2 1 | 48 | | -0.010765 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.260432 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.260432 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.602235 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.602235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.008624
Printed all double excitations greater than 0.199814
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354422 9.644302
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354323 9.641608
Converged root to diff. 0.000099 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.949830434873945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8122 %
Double Excitation Contribution : 99.1878 %
||T1||/||T2|| : 0.0905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.021189 |
| 2 2 | 1 1 | 40 | | 0.054225 |
| 2 2 | 2 1 | 41 | | -0.021986 |
| 3 3 | 1 1 | 47 | | 0.054225 |
| 3 3 | 2 1 | 48 | | -0.021986 |
| 5 5 | 1 2 | 68 | | -0.021548 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375809 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375809 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.018024
Printed all double excitations greater than 0.199186
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.688566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5199452867 14.1484309635
2 0.6036866859 16.4271503516
3 0.6533532577 17.7786465206
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.784207716972801
@@ 1 2 -108.700466317766995
@@ 1 3 -108.650799745917951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4555 %
Double Excitation Contribution (+/-): 85.5598 % / 9.9847 %
||T1||/||T2|| : 0.2159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.114607 |
| 2 2 | 2 1 | 41 | | -0.054001 |
| 3 3 | 1 1 | 47 | | 0.114607 |
| 3 3 | 2 1 | 48 | | -0.054001 |
| 5 5 | 1 2 | 68 | | 0.088374 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.880136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9025
Printed all single excitations greater than 0.042216
Printed all double excitations greater than 0.195494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7090 %
Double Excitation Contribution (+/-): 0.4084 % / 1.8826 %
||T1||/||T2|| : 6.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.965256 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030281 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048355 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4167 %
Double Excitation Contribution (+/-): 0.7674 % / 29.8159 %
||T1||/||T2|| : 1.5066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.741913 |
| 5 5 | 2 2 | 69 | | 0.279034 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.327823 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.138337 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.327823 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.138337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.166633
Printed all double excitations greater than 0.110604
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= 0.653353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521482 14.190241
2 0.603956 16.434471
3 0.654214 17.802066
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= 0.654214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521448 14.189331
2 0.603953 16.434387
3 0.654200 17.801694
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.649952779405069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6159 %
Double Excitation Contribution (+/-): 85.4205 % / 9.9636 %
||T1||/||T2|| : 0.2200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.117628 |
| 2 2 | 2 1 | 41 | | -0.054362 |
| 3 3 | 1 1 | 47 | | 0.117628 |
| 3 3 | 2 1 | 48 | | -0.054362 |
| 5 5 | 1 2 | 68 | | 0.088749 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.879430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9027
Printed all single excitations greater than 0.042969
Printed all double excitations greater than 0.195330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7232 %
Double Excitation Contribution (+/-): 0.4069 % / 1.8699 %
||T1||/||T2|| : 6.5514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.965346 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030245 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048241 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0876 %
Double Excitation Contribution (+/-): 0.7656 % / 29.1468 %
||T1||/||T2|| : 1.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.745720 |
| 5 5 | 2 2 | 69 | | 0.280013 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.323609 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.136736 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.323610 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.136736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.167437
Printed all double excitations greater than 0.109385
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= 0.603953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523563 14.246875
2 0.604322 16.444442
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= 0.604322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523549 14.246505
2 0.604321 16.444405
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 -108.699832231767090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8423 %
Double Excitation Contribution (+/-): 85.2240 % / 9.9337 %
||T1||/||T2|| : 0.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.121749 |
| 2 2 | 2 1 | 41 | | -0.054871 |
| 3 3 | 1 1 | 47 | | 0.121749 |
| 3 3 | 2 1 | 48 | | -0.054871 |
| 5 5 | 1 2 | 68 | | 0.089337 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.878447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.044011
Printed all double excitations greater than 0.195098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7437 %
Double Excitation Contribution (+/-): 0.4047 % / 1.8515 %
||T1||/||T2|| : 6.5819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.965483 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030187 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048129 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030042
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526783 14.334498
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526658 14.331095
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526662 14.331212
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.777490636048157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1915 %
Double Excitation Contribution (+/-): 84.9215 % / 9.8870 %
||T1||/||T2|| : 0.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.127841 |
| 2 2 | 2 1 | 41 | | -0.055618 |
| 3 3 | 1 1 | 47 | | 0.127837 |
| 3 3 | 2 1 | 48 | | -0.055617 |
| 5 5 | 1 2 | 68 | | 0.090243 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.876939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9033
Printed all single excitations greater than 0.045570
Printed all double excitations greater than 0.194739
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.619556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791608197 10.3174907418
2 0.4975692008 13.5395466946
3 0.5256391988 14.3033701940
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.924992183950124
@@ 2 2 -108.806583802814899
@@ 2 3 -108.778513804848856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4643 %
Double Excitation Contribution : 71.5357 %
||T1||/||T2|| : 0.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.521356 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.624399 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.216906 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.468917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.106704
Printed all double excitations greater than 0.169158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9315 %
Double Excitation Contribution : 73.0685 %
||T1||/||T2|| : 0.6071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.509835 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.172925 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.662361 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.444477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.103791
Printed all double excitations greater than 0.170960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2324 %
Double Excitation Contribution : 62.7676 %
||T1||/||T2|| : 0.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.597375 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.380923 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.294343 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.549148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.122037
Printed all double excitations greater than 0.158452
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= 0.525639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382276 10.402256
2 0.500759 13.626344
3 0.528645 14.385155
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= 0.528645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382180 10.399660
2 0.500663 13.623738
3 0.528554 14.382677
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.775599332122127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5886 %
Double Excitation Contribution : 70.4114 %
||T1||/||T2|| : 0.6482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.531743 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.620003 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215667 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.463437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.108791
Printed all double excitations greater than 0.167823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7986 %
Double Excitation Contribution : 71.2014 %
||T1||/||T2|| : 0.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.527612 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.645806 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.455312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.107329
Printed all double excitations greater than 0.168762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2127 %
Double Excitation Contribution : 64.7873 %
||T1||/||T2|| : 0.7372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.580297 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.396215 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.285611 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.564677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.118681
Printed all double excitations greater than 0.160981
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= 0.500663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383056 10.423488
2 0.501565 13.648284
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= 0.501565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383026 10.422664
2 0.501542 13.647658
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.802610792258221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9142 %
Double Excitation Contribution : 70.0858 %
||T1||/||T2|| : 0.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.534715 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.618693 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215318 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.461867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.109388
Printed all double excitations greater than 0.167434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3337 %
Double Excitation Contribution : 70.6663 %
||T1||/||T2|| : 0.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.532603 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.640827 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.458355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.108321
Printed all double excitations greater than 0.168127
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386490 10.516914
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386397 10.514396
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.917756060269639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2248 %
Double Excitation Contribution : 68.7752 %
||T1||/||T2|| : 0.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.546513 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.613505 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213948 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.455323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.111758
Printed all double excitations greater than 0.165862
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.547709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630677725 9.8795766507
2 0.3833558068 10.4316421466
3 0.4399290400 11.9710781337
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.941085231173389
@@ 2 2 -108.920797196884962
@@ 2 3 -108.864223963592949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8527 %
Double Excitation Contribution (+/-): 0.1778 % / 15.9695 %
||T1||/||T2|| : 2.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.902545 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.213743 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.297089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.183142
Printed all double excitations greater than 0.080367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9011 %
Double Excitation Contribution (+/-): 18.7095 % / 68.3894 %
||T1||/||T2|| : 0.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.104224 |
| 6 5 | 1 2 | 46 | | 0.331630 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.593646 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.419714 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.206569 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.491561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.071836
Printed all double excitations greater than 0.186654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7252 %
Double Excitation Contribution (+/-): 23.8080 % / 27.4668 %
||T1||/||T2|| : 0.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.686345 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.476067 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.323367 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.369226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.139607
Printed all double excitations greater than 0.143213
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= 0.439929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364950 9.930799
2 0.387625 10.547820
3 0.443976 12.081210
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= 0.443976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364898 9.929384
2 0.387470 10.543603
3 0.443830 12.077224
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= 0.443830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364900 9.929428
2 0.387476 10.543749
3 0.443835 12.077363
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.860318048206679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5617 %
Double Excitation Contribution (+/-): 0.1660 % / 14.2723 %
||T1||/||T2|| : 2.4343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.911780 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.209044 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.274867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.184999
Printed all double excitations greater than 0.075996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9483 %
Double Excitation Contribution (+/-): 18.2589 % / 70.7928 %
||T1||/||T2|| : 0.3506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.107839 |
| 6 5 | 1 2 | 46 | | 0.300226 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.598721 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.414467 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.189146 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.514747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.066176
Printed all double excitations greater than 0.188734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6186 %
Double Excitation Contribution (+/-): 25.0580 % / 29.3234 %
||T1||/||T2|| : 0.9159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.664042 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.488361 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.342398 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.378243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.135083
Printed all double excitations greater than 0.147487
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= 0.387476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365767 9.953021
2 0.389579 10.600979
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= 0.389579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365751 9.952593
2 0.389503 10.598908
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.914650292193045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3084 %
Double Excitation Contribution (+/-): 0.1624 % / 13.5292 %
||T1||/||T2|| : 2.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.915782 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.206444 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.264687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.185805
Printed all double excitations greater than 0.074004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1502 %
Double Excitation Contribution (+/-): 18.0282 % / 71.8216 %
||T1||/||T2|| : 0.3361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.109433 |
| 6 5 | 1 2 | 46 | | 0.286332 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.600586 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.411760 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.524662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.063719
Printed all double excitations greater than 0.189578
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366088 9.961774
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366087 9.961743
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.938065689378490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5912 %
Double Excitation Contribution (+/-): 0.1608 % / 13.2480 %
||T1||/||T2|| : 2.5412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.917295 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.205513 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.260689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.186109
Printed all double excitations greater than 0.073236
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.619556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791608197 10.3174907418
2 0.4975692008 13.5395466946
3 0.5256391988 14.3033701940
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.924992183950124
@@ 3 2 -108.806583802814899
@@ 3 3 -108.778513804848856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4643 %
Double Excitation Contribution : 71.5357 %
||T1||/||T2|| : 0.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.521356 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.216906 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.624399 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.468917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.106704
Printed all double excitations greater than 0.169158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9315 %
Double Excitation Contribution : 73.0685 %
||T1||/||T2|| : 0.6071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.509835 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.172925 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.444477 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.662361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.103791
Printed all double excitations greater than 0.170960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2324 %
Double Excitation Contribution : 62.7676 %
||T1||/||T2|| : 0.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.597375 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.294343 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.380923 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.549148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.122037
Printed all double excitations greater than 0.158452
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= 0.525639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382276 10.402256
2 0.500759 13.626344
3 0.528645 14.385155
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= 0.528645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382180 10.399660
2 0.500663 13.623738
3 0.528554 14.382677
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.775599332122141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5886 %
Double Excitation Contribution : 70.4114 %
||T1||/||T2|| : 0.6482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.531743 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215667 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.620003 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.463437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.108791
Printed all double excitations greater than 0.167823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7986 %
Double Excitation Contribution : 71.2014 %
||T1||/||T2|| : 0.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.527612 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.455312 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.645806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.107329
Printed all double excitations greater than 0.168762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2127 %
Double Excitation Contribution : 64.7873 %
||T1||/||T2|| : 0.7372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.580297 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.285611 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.396215 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.564677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.118681
Printed all double excitations greater than 0.160981
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= 0.500663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383056 10.423488
2 0.501565 13.648284
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= 0.501565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383026 10.422664
2 0.501542 13.647658
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.802610792258221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9142 %
Double Excitation Contribution : 70.0858 %
||T1||/||T2|| : 0.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.534715 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215318 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.618693 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.461867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.109388
Printed all double excitations greater than 0.167434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3337 %
Double Excitation Contribution : 70.6663 %
||T1||/||T2|| : 0.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.532603 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.458355 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.640827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.108321
Printed all double excitations greater than 0.168127
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386490 10.516914
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386397 10.514396
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.917756060269639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2248 %
Double Excitation Contribution : 68.7752 %
||T1||/||T2|| : 0.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.546513 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213948 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.613505 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.455323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.111758
Printed all double excitations greater than 0.165862
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.547709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630677725 9.8795766507
2 0.3833558068 10.4316421466
3 0.4399290400 11.9710781337
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.941085231173389
@@ 3 2 -108.920797196884962
@@ 3 3 -108.864223963592949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8527 %
Double Excitation Contribution (+/-): 0.1778 % / 15.9695 %
||T1||/||T2|| : 2.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.902545 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.213743 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.297089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.183142
Printed all double excitations greater than 0.080367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9011 %
Double Excitation Contribution (+/-): 18.7095 % / 68.3894 %
||T1||/||T2|| : 0.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.104224 |
| 7 5 | 1 2 | 46 | | 0.331630 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.206569 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.593646 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.419714 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.491561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.071836
Printed all double excitations greater than 0.186654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7252 %
Double Excitation Contribution (+/-): 23.8080 % / 27.4668 %
||T1||/||T2|| : 0.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.686345 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.323367 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.476067 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.369226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.139607
Printed all double excitations greater than 0.143213
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= 0.439929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364950 9.930799
2 0.387625 10.547820
3 0.443976 12.081210
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= 0.443976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364898 9.929384
2 0.387470 10.543603
3 0.443830 12.077224
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= 0.443830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364900 9.929428
2 0.387476 10.543749
3 0.443835 12.077363
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.860318048206679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5617 %
Double Excitation Contribution (+/-): 0.1660 % / 14.2723 %
||T1||/||T2|| : 2.4343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.911780 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.209044 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.274867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.184999
Printed all double excitations greater than 0.075996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9483 %
Double Excitation Contribution (+/-): 18.2589 % / 70.7928 %
||T1||/||T2|| : 0.3506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.107839 |
| 7 5 | 1 2 | 46 | | 0.300226 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.189146 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.598721 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.414467 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.514747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.066176
Printed all double excitations greater than 0.188734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6186 %
Double Excitation Contribution (+/-): 25.0580 % / 29.3234 %
||T1||/||T2|| : 0.9159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.664042 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.342398 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.488361 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.378243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.135083
Printed all double excitations greater than 0.147487
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= 0.387476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365767 9.953021
2 0.389579 10.600979
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= 0.389579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365751 9.952593
2 0.389503 10.598908
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.914650292193031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3084 %
Double Excitation Contribution (+/-): 0.1624 % / 13.5292 %
||T1||/||T2|| : 2.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.915782 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.206444 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.264687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.185805
Printed all double excitations greater than 0.074004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1502 %
Double Excitation Contribution (+/-): 18.0282 % / 71.8216 %
||T1||/||T2|| : 0.3361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.109433 |
| 7 5 | 1 2 | 46 | | 0.286332 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.600586 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.411760 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.524662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.063719
Printed all double excitations greater than 0.189578
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366088 9.961774
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366087 9.961743
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.938065689378476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5912 %
Double Excitation Contribution (+/-): 0.1608 % / 13.2480 %
||T1||/||T2|| : 2.5412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.917295 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.205513 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.260689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.186109
Printed all double excitations greater than 0.073236
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.577836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4182234166 11.3804380748
2 0.4789234381 13.0321696802
3 0.4969585734 13.5229306772
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.885929587032336
@@ 4 2 -108.825229565575924
@@ 4 3 -108.807194430236237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009791 |
| 3 2 | 5 1 | 14 | | -0.009791 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489483 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489483 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489483 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.002769
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1049 %
Double Excitation Contribution : 99.8951 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.016965 |
| 2 3 | 2 1 | 18 | | 0.008186 |
| 3 2 | 1 1 | 10 | | -0.016965 |
| 3 2 | 2 1 | 11 | | 0.008186 |
| 4 1 | 1 3 | 7 | | -0.014673 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.399606 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.296951 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.557084 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.296951 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.557084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006478
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2320 %
Double Excitation Contribution : 97.7680 %
||T1||/||T2|| : 0.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.096620 |
| 2 3 | 2 1 | 18 | | 0.037854 |
| 3 2 | 1 1 | 10 | | -0.096620 |
| 3 2 | 2 1 | 11 | | 0.037854 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.459496 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.588327 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.588327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.029880
Printed all double excitations greater than 0.197755
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= 0.496959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420463 11.441387
2 0.482295 13.123920
3 0.499484 13.591638
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= 0.499484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420395 11.439526
2 0.482195 13.121186
3 0.499407 13.589564
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.804745715465160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||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 | 21 | | 0.009802 |
| 3 2 | 5 1 | 14 | | -0.009802 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489455 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489455 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489455 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.002773
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0984 %
Double Excitation Contribution : 99.9016 %
||T1||/||T2|| : 0.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.016490 |
| 2 3 | 2 1 | 18 | | 0.007841 |
| 3 2 | 1 1 | 10 | | -0.016490 |
| 3 2 | 2 1 | 11 | | 0.007841 |
| 4 1 | 1 3 | 7 | | -0.014020 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.379264 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.306603 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.558966 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.306603 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.558966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006272
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4007 %
Double Excitation Contribution : 97.5993 %
||T1||/||T2|| : 0.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.100424 |
| 2 3 | 2 1 | 18 | | 0.038936 |
| 3 2 | 1 1 | 10 | | -0.100424 |
| 3 2 | 2 1 | 11 | | 0.038936 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.454989 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.586743 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.586743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.030989
Printed all double excitations greater than 0.197585
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= 0.482195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420860 11.452172
2 0.482882 13.139895
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= 0.482882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420841 11.451671
2 0.482856 13.139167
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.821297476178771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||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 | 21 | | 0.009800 |
| 3 2 | 5 1 | 14 | | -0.009800 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489450 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489450 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489450 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.002772
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0965 %
Double Excitation Contribution : 99.9035 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.016308 |
| 2 3 | 2 1 | 18 | | 0.007754 |
| 3 2 | 1 1 | 10 | | -0.016308 |
| 3 2 | 2 1 | 11 | | 0.007754 |
| 4 1 | 1 3 | 7 | | -0.013897 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.375284 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.308691 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.559170 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.308691 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.559170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006211
Printed all double excitations greater than 0.199904
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422467 11.495919
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422425 11.494777
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.881727707057905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||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 | 21 | | 0.009810 |
| 3 2 | 5 1 | 14 | | -0.009810 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.489429 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.489429 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.489429 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.489429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.002775
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.592203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496800129 9.5152771819
2 0.4018685424 10.9353993094
3 0.4827424159 13.1360893528
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.954472990724696
@@ 4 2 -108.902284461226387
@@ 4 3 -108.821410587761292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2719 %
Double Excitation Contribution (+/-): 0.0675 % / 99.6606 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.033821 |
| 3 2 | 1 1 | 10 | | -0.033821 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488449 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483901 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488449 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.010429
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8236 %
Double Excitation Contribution (+/-): 0.1971 % / 98.9793 %
||T1||/||T2|| : 0.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.060900 |
| 2 3 | 2 1 | 18 | | 0.018339 |
| 3 2 | 1 1 | 10 | | 0.060900 |
| 3 2 | 2 1 | 11 | | -0.018339 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.473006 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487650 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.473006 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.487650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.018151
Printed all double excitations greater than 0.199175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0345 %
Double Excitation Contribution (+/-): 1.0236 % / 97.9419 %
||T1||/||T2|| : 0.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.064546 |
| 2 3 | 2 1 | 18 | | -0.029963 |
| 3 2 | 1 1 | 10 | | -0.064546 |
| 3 2 | 2 1 | 11 | | 0.029963 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.888293 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.222168 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.222168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.020342
Printed all double excitations greater than 0.198963
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= 0.482742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352943 9.604078
2 0.405749 11.041000
3 0.487814 13.274095
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= 0.487814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352797 9.600098
2 0.405577 11.036323
3 0.487590 13.267987
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= 0.487590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352804 9.600274
2 0.405585 11.036530
3 0.487599 13.268254
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.816553612371791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2737 %
Double Excitation Contribution (+/-): 0.0675 % / 99.6588 %
||T1||/||T2|| : 0.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.033944 |
| 3 2 | 1 1 | 10 | | -0.033944 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488500 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483761 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488500 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.010463
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8442 %
Double Excitation Contribution (+/-): 0.1939 % / 98.9619 %
||T1||/||T2|| : 0.0923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.061648 |
| 2 3 | 2 1 | 18 | | 0.018592 |
| 3 2 | 1 1 | 10 | | 0.061648 |
| 3 2 | 2 1 | 11 | | -0.018592 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.475169 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.486579 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.475169 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.018376
Printed all double excitations greater than 0.199154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1390 %
Double Excitation Contribution (+/-): 1.0668 % / 97.7942 %
||T1||/||T2|| : 0.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.067992 |
| 2 3 | 2 1 | 18 | | -0.030922 |
| 3 2 | 1 1 | 10 | | -0.067992 |
| 3 2 | 2 1 | 11 | | 0.030922 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.885894 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.221096 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.221096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.021344
Printed all double excitations greater than 0.198858
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= 0.405585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355106 9.662917
2 0.408283 11.109948
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= 0.408283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355032 9.660904
2 0.408198 11.107622
Converged root to diff. 0.000085 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.895955393892834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2750 %
Double Excitation Contribution (+/-): 0.0675 % / 99.6575 %
||T1||/||T2|| : 0.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.034030 |
| 3 2 | 1 1 | 10 | | -0.034030 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488542 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483665 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488542 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.010488
Printed all double excitations greater than 0.199725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8592 %
Double Excitation Contribution (+/-): 0.1919 % / 98.9489 %
||T1||/||T2|| : 0.0931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.062184 |
| 2 3 | 2 1 | 18 | | 0.018778 |
| 3 2 | 1 1 | 10 | | 0.062184 |
| 3 2 | 2 1 | 11 | | -0.018778 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.476620 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.485795 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.476620 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.485795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.018538
Printed all double excitations greater than 0.199139
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356465 9.699916
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356427 9.698881
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.947725691021361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2761 %
Double Excitation Contribution (+/-): 0.0675 % / 99.6564 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.034105 |
| 3 2 | 1 1 | 10 | | -0.034105 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488593 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483578 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488593 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.010509
Printed all double excitations greater than 0.199724
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.621876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2255343339 6.1371014115
2 0.3487605908 9.4902584334
3 0.5925846014 16.1250472663
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.078618669764211
@@ 5 2 -108.955392412839259
@@ 5 3 -108.711568402209053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8667 %
Double Excitation Contribution : 4.1333 %
||T1||/||T2|| : 4.8160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687979 |
| 7 3 | 1 1 | 51 | | 0.687979 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.059017 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061519 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059017 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.061519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4130 %
Double Excitation Contribution : 3.5870 %
||T1||/||T2|| : 5.1845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.285429 |
| 5 1 | 2 3 | 30 | | 0.257823 |
| 6 2 | 1 1 | 43 | | 0.628664 |
| 7 3 | 1 1 | 51 | | 0.628664 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058997 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9958 %
Double Excitation Contribution : 8.0042 %
||T1||/||T2|| : 3.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.897826 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.057663 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077568 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.092229 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.092229 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.066992 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.064274 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.066992 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.064274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.191829
Printed all double excitations greater than 0.056584
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= 0.592585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226230 6.156031
2 0.350786 9.545370
3 0.593072 16.138304
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= 0.593072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226219 6.155737
2 0.350756 9.544554
3 0.593065 16.138107
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.711088449102149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8656 %
Double Excitation Contribution : 4.1344 %
||T1||/||T2|| : 4.8153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687952 |
| 7 3 | 1 1 | 51 | | 0.687952 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.058862 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061418 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058862 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.061418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4013 %
Double Excitation Contribution : 3.5987 %
||T1||/||T2|| : 5.1757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.288575 |
| 5 1 | 2 3 | 30 | | 0.259307 |
| 6 2 | 1 1 | 43 | | 0.627551 |
| 7 3 | 1 1 | 51 | | 0.627551 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058942 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0217 %
Double Excitation Contribution : 7.9783 %
||T1||/||T2|| : 3.3962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.897311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.057594 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077480 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.092029 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.092029 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.066772 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.064156 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.066772 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.064156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.191856
Printed all double excitations greater than 0.056492
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= 0.350756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231099 6.288511
2 0.364082 9.907184
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= 0.364082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230865 6.282160
2 0.363477 9.890711
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= 0.363477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230875 6.282439
2 0.363502 9.891396
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.940650883389949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8604 %
Double Excitation Contribution : 4.1396 %
||T1||/||T2|| : 4.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687776 |
| 7 3 | 1 1 | 51 | | 0.687776 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.057653 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060779 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.057653 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3254 %
Double Excitation Contribution : 3.6746 %
||T1||/||T2|| : 5.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.309539 |
| 5 1 | 2 3 | 30 | | 0.268795 |
| 6 2 | 1 1 | 43 | | 0.619947 |
| 7 3 | 1 1 | 51 | | 0.619947 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058469 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038338
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233065 6.342025
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233033 6.341144
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.071120242946677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8599 %
Double Excitation Contribution : 4.1401 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687703 |
| 7 3 | 1 1 | 51 | | 0.687703 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.057088 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060447 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.057088 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.492167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1216858538 3.3112405198
2 0.1697660031 4.6195679373
3 0.4855853945 13.2134507356
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.182467149867307
@@ 5 2 -109.134387000493916
@@ 5 3 -108.818567609168824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.1615 % / 0.4854 %
||T1||/||T2|| : 12.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.694294 |
| 7 3 | 1 1 | 51 | | 0.694294 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004842 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003925 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006700 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005998 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003376 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003925 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006700 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005998 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003376 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004842 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008739 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003382 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004347 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005080 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003356 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003409 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004076 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010941 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004351 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004561 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005142 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004347 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003409 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004351 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004076 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004561 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005142 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003776 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005500 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008739 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009545 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004460 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003348 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009071 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003382 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003284 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010941 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005080 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003356 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004054 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004054 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004081 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012129 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003515 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003845 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004069 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012129 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004069 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006116 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005006 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003642 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003668 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003928 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003397 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003518 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006946 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003626 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004827 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006116 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003370 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005065 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004465 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006316 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003732 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015142 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004591 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004109 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005175 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003361 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012534 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003288 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008242 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003732 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004008 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004517 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012534 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012129 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004069 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004081 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012129 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003515 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003845 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004069 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005006 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003642 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003668 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003928 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003397 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003518 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006946 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006116 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003626 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004827 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006116 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003370 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003288 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012534 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005065 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004465 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006316 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003288 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008242 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012534 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003732 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003732 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015142 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004591 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004109 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005175 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003361 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004008 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004517 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005500 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009071 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003284 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009545 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004460 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003776 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1062 % / 0.5752 %
||T1||/||T2|| : 12.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.697060 |
| 7 3 | 1 1 | 51 | | -0.697060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004464 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003817 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006615 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005784 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003353 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003817 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006615 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005784 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003353 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004464 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010440 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012795 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004355 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003511 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004499 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012896 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005344 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004874 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003397 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010055 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004193 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005251 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004402 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003970 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003511 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004499 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003397 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004193 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005251 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004402 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006144 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010440 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012896 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005344 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003970 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004445 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012795 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004355 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010055 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004874 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003631 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003631 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003979 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012228 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003537 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003834 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004125 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003514 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003702 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004331 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003733 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003871 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003759 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003469 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003474 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006667 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003887 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004605 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005580 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003367 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004892 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003560 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005972 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004002 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003734 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004305 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005482 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003475 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015314 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004548 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004339 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005372 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003457 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012336 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003477 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004178 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003758 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004465 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003514 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003979 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012228 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003537 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003834 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004125 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003702 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004331 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003733 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003871 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003759 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003469 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003474 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006667 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003887 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004605 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005580 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003367 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003477 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004178 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004892 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005482 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003560 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005972 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004305 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004002 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012336 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003734 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003475 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015314 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004548 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004339 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005372 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.003457 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003758 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004465 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005533 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006724 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007047 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004861 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005205 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007421 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003599 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005533 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006724 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006144 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007047 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004445 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003599 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004861 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005205 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9309 %
Double Excitation Contribution (+/-): 0.2769 % / 1.7921 %
||T1||/||T2|| : 6.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.890177 |
| 5 1 | 2 3 | 30 | | -0.388770 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.042816 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.042816 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.045018 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.045018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
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= 0.485585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121729 3.312401
2 0.169859 4.622102
3 0.485621 13.214429
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.818531647049497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.1615 % / 0.4854 %
||T1||/||T2|| : 12.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.694294 |
| 7 3 | 1 1 | 51 | | 0.694294 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004842 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003925 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006700 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005998 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003376 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003925 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006700 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005998 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003376 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004842 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008739 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003382 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004347 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005080 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003356 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003409 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004076 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010941 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004351 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004561 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005142 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004347 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003409 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004351 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004076 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004561 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005142 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003776 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005500 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008739 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009545 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004460 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003348 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009071 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003382 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003284 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010941 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005080 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003356 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004054 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004054 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004081 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012129 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003515 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003845 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004069 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012129 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004069 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006116 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005006 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003642 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003668 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003928 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003397 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003518 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006946 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003626 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004827 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006116 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003370 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005065 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004465 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006316 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003732 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015142 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004591 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004109 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005175 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003361 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012534 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003288 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008242 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003732 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004008 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004517 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012534 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012129 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004069 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004081 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012129 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003515 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003845 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004069 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005006 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003642 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003668 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003928 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003397 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003518 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006946 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006116 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003626 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004827 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006116 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003370 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003288 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012534 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005065 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004465 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006316 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003288 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008242 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012534 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003732 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003732 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015142 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004591 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004109 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005175 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003361 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004008 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004517 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005500 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009071 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003284 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009545 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004460 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003776 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1062 % / 0.5752 %
||T1||/||T2|| : 12.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.697060 |
| 7 3 | 1 1 | 51 | | -0.697060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004464 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003817 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006615 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005784 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003353 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003817 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006615 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005784 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003353 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004464 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010440 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012795 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004355 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003511 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004499 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012896 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005344 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004874 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003397 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010055 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004193 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005251 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004402 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003970 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003511 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004499 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003397 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004193 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005251 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004402 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006144 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010440 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012896 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005344 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003970 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004445 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012795 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004355 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010055 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004874 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003631 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003631 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003979 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012228 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003537 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003834 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004125 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003514 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003702 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004331 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003733 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003871 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003759 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003469 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003474 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006667 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003887 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004605 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005580 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003367 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004892 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003560 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005972 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004002 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003734 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004305 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005482 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003475 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015314 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004548 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004339 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005372 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003457 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012336 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003477 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004178 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003758 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004465 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003514 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003979 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012228 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003537 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003834 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004125 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003702 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004331 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003733 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003871 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003759 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003469 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003474 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006667 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003887 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004605 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005580 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003367 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003477 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004178 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004892 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005482 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003560 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005972 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004305 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004002 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012336 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003734 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003475 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015314 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004548 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004339 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005372 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.003457 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003758 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004465 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005533 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006724 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007047 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004861 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005205 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007421 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003599 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005533 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006724 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006144 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007047 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004445 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003599 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004861 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005205 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9317 %
Double Excitation Contribution (+/-): 0.2768 % / 1.7916 %
||T1||/||T2|| : 6.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.890174 |
| 5 1 | 2 3 | 30 | | -0.388779 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.042805 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.042805 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.045010 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.045010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028763
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= 0.169859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123675 3.365356
2 0.173761 4.728270
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= 0.173761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123656 3.364855
2 0.173722 4.727215
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.130431042173271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3587 %
Double Excitation Contribution (+/-): 0.1609 % / 0.4805 %
||T1||/||T2|| : 12.4469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.694109 |
| 7 3 | 1 1 | 51 | | 0.694109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004882 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003920 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006724 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006015 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003387 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003920 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006724 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006015 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003387 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004882 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008584 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003326 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004230 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005060 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003355 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003397 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003948 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010809 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004315 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004518 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005099 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004230 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003397 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004315 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003948 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004518 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005099 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003742 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005624 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008584 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009426 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004420 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003332 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009159 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003326 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003339 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010809 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005060 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003355 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004086 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004086 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004047 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012081 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003504 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003835 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004063 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012081 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004063 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006097 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004962 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003601 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003656 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003930 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003396 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003512 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006936 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003606 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004770 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006097 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003376 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005075 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004473 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006320 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003287 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003729 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014940 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004547 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003951 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005079 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003326 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012491 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003287 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008215 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003729 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004013 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004513 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012491 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012081 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004063 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004047 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012081 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003504 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003835 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004063 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004962 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003601 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003656 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003930 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003396 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003512 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006936 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006097 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003606 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004770 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006097 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003376 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003287 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012491 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005075 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004473 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006320 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003287 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008215 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012491 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003729 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003729 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014940 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004547 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003951 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005079 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003326 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004013 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004513 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005624 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009159 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003339 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009426 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004420 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003742 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1046 % / 0.5761 %
||T1||/||T2|| : 12.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.696879 |
| 7 3 | 1 1 | 51 | | -0.696879 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004503 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003837 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006653 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005820 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003373 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003837 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006653 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005820 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003373 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004503 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010964 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013197 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004552 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003336 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004369 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012829 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005316 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004842 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003387 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009915 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004158 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004336 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005208 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004371 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003950 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003336 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004369 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003387 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004158 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004336 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005208 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004371 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005920 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010964 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012829 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005316 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003950 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004354 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013197 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004552 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009915 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004842 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003661 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003661 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003956 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012180 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003530 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003831 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004121 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003517 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003701 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004308 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003693 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003863 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003765 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003472 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003470 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006663 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003875 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004568 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005557 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003378 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004922 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003592 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005994 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003994 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003731 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004311 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005482 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015167 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004518 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004118 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005287 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003435 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012284 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003483 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004174 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003765 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004459 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003517 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003956 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012180 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003530 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003831 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004121 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003701 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004308 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003693 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003863 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003765 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003472 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003470 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006663 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003875 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004568 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005557 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003378 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003483 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004174 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004922 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005482 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003592 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005994 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004311 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003994 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012284 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003731 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015167 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004518 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004118 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005287 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.003435 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003765 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004459 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005517 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006703 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006976 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004855 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005186 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007396 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003563 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005517 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006703 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005920 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006976 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004354 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003563 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004855 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005186 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123922 3.372092
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123921 3.372059
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 -109.180232107110029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3595 %
Double Excitation Contribution (+/-): 0.1607 % / 0.4798 %
||T1||/||T2|| : 12.4552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.694093 |
| 7 3 | 1 1 | 51 | | 0.694093 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004884 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003920 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006722 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006017 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003388 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.003920 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006722 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006017 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003388 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004884 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008563 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003321 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004220 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005055 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003354 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003395 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003933 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010788 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004310 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004511 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005092 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004220 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003395 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004310 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003933 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004511 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005092 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003734 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005630 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008563 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009404 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004413 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003327 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009168 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003321 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003345 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010788 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005055 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003354 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004088 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004088 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004042 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012074 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003503 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003835 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004062 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012074 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004062 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006094 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004100 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004956 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003598 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003654 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003930 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003395 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003511 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006933 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003603 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004763 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006094 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003378 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005075 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004469 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006320 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003286 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003729 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014918 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004542 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003938 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005070 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.003322 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012485 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003286 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008208 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003729 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004013 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004512 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012485 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012074 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004062 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004042 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012074 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003503 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003835 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004062 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004100 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004956 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003598 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003654 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003930 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003395 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003511 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006933 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006094 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003603 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004763 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006094 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003378 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003286 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012485 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005075 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004469 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006320 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003286 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008208 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012485 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003729 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003729 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014918 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004542 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003938 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005070 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003322 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004013 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004512 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005630 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009168 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003345 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009404 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004413 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003734 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003201
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.703164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2292921833 6.2393576953
2 0.5257349720 14.3059763152
3 0.6290271533 17.1166995458
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.074860820366055
@@ 6 2 -108.778418031654724
@@ 6 3 -108.675125850379018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9961 %
Double Excitation Contribution : 7.0039 %
||T1||/||T2|| : 3.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.955669 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054614 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062765 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.152789 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.092897 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192869
Printed all double excitations greater than 0.052930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8614 %
Double Excitation Contribution : 7.1386 %
||T1||/||T2|| : 3.6067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.891706 |
| 5 2 | 2 1 | 26 | | -0.302599 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.148296 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.071245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.192729
Printed all double excitations greater than 0.053436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7360 %
Double Excitation Contribution : 67.2640 %
||T1||/||T2|| : 0.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.182023 |
| 6 1 | 1 2 | 9 | | -0.509212 |
| 6 1 | 1 3 | 17 | | 0.121395 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.596690 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.218530 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.452758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.114431
Printed all double excitations greater than 0.164029
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= 0.629027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230163 6.263057
2 0.527145 14.344358
3 0.632175 17.202358
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= 0.632175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230129 6.262123
2 0.527091 14.342864
3 0.632048 17.198901
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= 0.632048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230130 6.262161
2 0.527093 14.342925
3 0.632053 17.199050
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.672099515510411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0309 %
Double Excitation Contribution : 6.9691 %
||T1||/||T2|| : 3.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.955822 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054290 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062562 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.152426 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.092650 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9803 %
Double Excitation Contribution : 7.0197 %
||T1||/||T2|| : 3.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.892167 |
| 5 2 | 2 1 | 26 | | -0.303329 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.145553 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.071003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192853
Printed all double excitations greater than 0.052990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1554 %
Double Excitation Contribution : 66.8446 %
||T1||/||T2|| : 0.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.178741 |
| 6 1 | 1 2 | 9 | | -0.514089 |
| 6 1 | 1 3 | 17 | | 0.122210 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.594374 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.216582 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.451797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.115161
Printed all double excitations greater than 0.163517
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= 0.527093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231252 6.292691
2 0.528888 14.391775
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= 0.528888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231235 6.292222
2 0.528860 14.391013
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.775293000949631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0793 %
Double Excitation Contribution : 6.9207 %
||T1||/||T2|| : 3.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.956038 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053884 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062291 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151897 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.092282 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192955
Printed all double excitations greater than 0.052615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1297 %
Double Excitation Contribution : 6.8703 %
||T1||/||T2|| : 3.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.892733 |
| 5 2 | 2 1 | 26 | | -0.304310 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.142061 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.070648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193007
Printed all double excitations greater than 0.052423
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233880 6.364185
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233860 6.363662
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.070292705669502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2018 %
Double Excitation Contribution : 6.7982 %
||T1||/||T2|| : 3.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.956590 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052915 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061640 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.150519 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091282 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193082
Printed all double excitations greater than 0.052147
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.694088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1862306881 5.0675948061
2 0.4834454925 13.1552210417
3 0.5950843332 16.1930684286
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.117922315515671
@@ 6 2 -108.820707511110669
@@ 6 3 -108.709068670416059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4871 %
Double Excitation Contribution (+/-): 0.2665 % / 1.2464 %
||T1||/||T2|| : 8.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.981682 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026757 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030703 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055571 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026812 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5974 %
Double Excitation Contribution (+/-): 0.1567 % / 1.2458 %
||T1||/||T2|| : 8.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.895352 |
| 5 2 | 2 1 | 26 | | -0.364792 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.053104 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.039092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0940 %
Double Excitation Contribution (+/-): 14.8250 % / 71.0811 %
||T1||/||T2|| : 0.4050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.127484 |
| 6 1 | 1 2 | 9 | | 0.328452 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.537584 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.368706 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.595255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.075084
Printed all double excitations greater than 0.185371
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= 0.595084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187384 5.098983
2 0.485030 13.198348
3 0.599781 16.320884
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= 0.599781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187340 5.097768
2 0.484961 13.196464
3 0.599572 16.315188
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= 0.599572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187341 5.097821
2 0.484964 13.196541
3 0.599581 16.315428
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.704572038055289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4948 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2405 %
||T1||/||T2|| : 8.0894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.981658 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026687 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030882 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055390 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026736 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6218 %
Double Excitation Contribution (+/-): 0.1560 % / 1.2222 %
||T1||/||T2|| : 8.4593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.894917 |
| 5 2 | 2 1 | 26 | | -0.365751 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.051843 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.038604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9069 %
Double Excitation Contribution (+/-): 14.4231 % / 70.6700 %
||T1||/||T2|| : 0.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.128760 |
| 6 1 | 1 2 | 9 | | 0.340975 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.532340 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.363515 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.597003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.077219
Printed all double excitations greater than 0.184492
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= 0.484964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188516 5.129781
2 0.486592 13.240844
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= 0.486592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188503 5.129427
2 0.486573 13.240324
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.817580025484986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5031 %
Double Excitation Contribution (+/-): 0.2625 % / 1.2344 %
||T1||/||T2|| : 8.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.981636 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026615 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031051 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055193 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026641 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.1551 % / 1.1977 %
||T1||/||T2|| : 8.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.894474 |
| 5 2 | 2 1 | 26 | | -0.366725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.050566 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.037981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191011 5.197682
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190997 5.197284
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.113156308206626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5247 %
Double Excitation Contribution (+/-): 0.2575 % / 1.2177 %
||T1||/||T2|| : 8.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.981613 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026456 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031311 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054641 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024292
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.703164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2292921833 6.2393576953
2 0.5257349720 14.3059763152
3 0.6290271533 17.1166995458
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.074860820366041
@@ 7 2 -108.778418031654724
@@ 7 3 -108.675125850379004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9961 %
Double Excitation Contribution : 7.0039 %
||T1||/||T2|| : 3.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.955669 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054614 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062765 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.092897 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.152789 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192869
Printed all double excitations greater than 0.052930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8614 %
Double Excitation Contribution : 7.1386 %
||T1||/||T2|| : 3.6067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.891706 |
| 5 3 | 2 1 | 29 | | -0.302599 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.148296 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.071245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.192729
Printed all double excitations greater than 0.053436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7360 %
Double Excitation Contribution : 67.2640 %
||T1||/||T2|| : 0.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.182023 |
| 7 1 | 1 2 | 9 | | -0.509212 |
| 7 1 | 1 3 | 17 | | 0.121395 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.218530 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.596690 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.452758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.114431
Printed all double excitations greater than 0.164029
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= 0.629027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230163 6.263057
2 0.527145 14.344358
3 0.632175 17.202358
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= 0.632175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230129 6.262123
2 0.527091 14.342864
3 0.632048 17.198901
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= 0.632048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230130 6.262161
2 0.527093 14.342925
3 0.632053 17.199050
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.672099515510396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0309 %
Double Excitation Contribution : 6.9691 %
||T1||/||T2|| : 3.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.955822 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.054290 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062562 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.092650 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.152426 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9803 %
Double Excitation Contribution : 7.0197 %
||T1||/||T2|| : 3.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.892167 |
| 5 3 | 2 1 | 29 | | -0.303329 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.145553 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.071003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192853
Printed all double excitations greater than 0.052990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1554 %
Double Excitation Contribution : 66.8446 %
||T1||/||T2|| : 0.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.178741 |
| 7 1 | 1 2 | 9 | | -0.514089 |
| 7 1 | 1 3 | 17 | | 0.122210 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.216582 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.594374 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.451797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.115161
Printed all double excitations greater than 0.163517
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= 0.527093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231252 6.292691
2 0.528888 14.391775
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= 0.528888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231235 6.292222
2 0.528860 14.391013
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.775293000949645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0793 %
Double Excitation Contribution : 6.9207 %
||T1||/||T2|| : 3.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.956038 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053884 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.062291 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.092282 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151897 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192955
Printed all double excitations greater than 0.052615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1297 %
Double Excitation Contribution : 6.8703 %
||T1||/||T2|| : 3.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.892733 |
| 5 3 | 2 1 | 29 | | -0.304310 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.142061 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.070648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193007
Printed all double excitations greater than 0.052423
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233880 6.364185
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233860 6.363662
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.070292705669502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2018 %
Double Excitation Contribution : 6.7982 %
||T1||/||T2|| : 3.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.956590 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052915 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061640 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091282 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.150519 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193082
Printed all double excitations greater than 0.052147
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.694088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1862306881 5.0675948061
2 0.4834454925 13.1552210417
3 0.5950843332 16.1930684286
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.117922315515656
@@ 7 2 -108.820707511110669
@@ 7 3 -108.709068670416059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4871 %
Double Excitation Contribution (+/-): 0.2665 % / 1.2464 %
||T1||/||T2|| : 8.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.981682 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026757 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026812 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055571 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030703 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5974 %
Double Excitation Contribution (+/-): 0.1567 % / 1.2458 %
||T1||/||T2|| : 8.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.895352 |
| 5 3 | 2 1 | 29 | | -0.364792 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.053104 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.039092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0940 %
Double Excitation Contribution (+/-): 14.8250 % / 71.0811 %
||T1||/||T2|| : 0.4050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.127484 |
| 7 1 | 1 2 | 9 | | 0.328452 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.368706 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.537584 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.595255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.075084
Printed all double excitations greater than 0.185371
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= 0.595084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187384 5.098983
2 0.485030 13.198348
3 0.599781 16.320884
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= 0.599781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187340 5.097768
2 0.484961 13.196464
3 0.599572 16.315188
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= 0.599572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187341 5.097821
2 0.484964 13.196541
3 0.599581 16.315428
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.704572038055275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4948 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2405 %
||T1||/||T2|| : 8.0894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.981658 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026687 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026736 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055390 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030882 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6218 %
Double Excitation Contribution (+/-): 0.1560 % / 1.2222 %
||T1||/||T2|| : 8.4593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.894917 |
| 5 3 | 2 1 | 29 | | -0.365751 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.051843 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.038604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9069 %
Double Excitation Contribution (+/-): 14.4231 % / 70.6700 %
||T1||/||T2|| : 0.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.128760 |
| 7 1 | 1 2 | 9 | | 0.340975 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.363515 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.532340 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.597003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.077219
Printed all double excitations greater than 0.184492
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= 0.484964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188516 5.129781
2 0.486592 13.240844
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= 0.486592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188503 5.129427
2 0.486573 13.240324
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.817580025484986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5031 %
Double Excitation Contribution (+/-): 0.2625 % / 1.2344 %
||T1||/||T2|| : 8.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.981636 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026615 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026641 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055193 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031051 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.1551 % / 1.1977 %
||T1||/||T2|| : 8.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.894474 |
| 5 3 | 2 1 | 29 | | -0.366725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.050566 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.037981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191011 5.197682
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190997 5.197284
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.113156308206626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5247 %
Double Excitation Contribution (+/-): 0.2575 % / 1.2177 %
||T1||/||T2|| : 8.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.981613 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026456 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026369 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054641 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024292
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.859643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1995620318 5.4303591217
2 0.2186748675 5.9504458364
3 0.8205425511 22.3280986192
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.104590971809557
@@ 8 2 -109.085478136142413
@@ 8 3 -108.483610452513886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4409 %
Double Excitation Contribution : 2.5591 %
||T1||/||T2|| : 6.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.692830 |
| 7 2 | 1 1 | 10 | | 0.692830 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007893 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007893 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011542 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010506 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011542 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010506 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013042 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013119 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023520 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013701 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009397 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.006840 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.006840 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019581 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020458 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007506 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009397 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014715 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014508 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013119 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019581 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020458 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007506 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009397 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023520 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013701 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009397 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014715 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013042 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014508 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006477 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006477 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023747 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008005 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023747 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008005 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007572 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008154 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007729 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007719 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006618 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007145 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013108 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011438 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011438 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010853 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010853 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006732 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008547 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008547 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007450 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024849 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006732 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007450 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007359 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009324 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024849 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023747 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008005 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023747 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008005 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011438 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007572 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008154 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007729 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007719 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006618 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007145 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013108 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011438 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006732 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008547 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006732 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010853 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010853 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008547 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024849 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024849 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007450 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007450 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007359 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009324 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013119 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.006461 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009554 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009397 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010453 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017497 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006512 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009675 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009805 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009626 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014715 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006671 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018963 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016311 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009397 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008319 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.006461 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009554 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013119 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009397 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016311 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009397 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009675 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006671 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018963 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017497 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009805 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009626 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014715 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006512 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008319 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.006399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8826 %
Double Excitation Contribution : 4.1174 %
||T1||/||T2|| : 4.8257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688258 |
| 7 2 | 1 1 | 10 | | 0.688257 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060751 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.062341 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060751 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.062341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3324 %
Double Excitation Contribution : 93.6676 %
||T1||/||T2|| : 0.2600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | -0.166802 |
| 7 2 | 2 1 | 11 | | -0.166802 |
| 8 1 | 1 3 | 7 | | 0.067543 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.638624 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.638639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.050328
Printed all double excitations greater than 0.193564
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= 0.820543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200895 5.466625
2 0.219983 5.986049
3 0.824205 22.427755
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= 0.824205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200775 5.463378
2 0.219866 5.982855
3 0.823879 22.418900
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= 0.823879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200786 5.463657
2 0.219876 5.983130
3 0.823908 22.419679
Converged root to diff. -0.000029 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.480244940766497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4307 %
Double Excitation Contribution : 2.5693 %
||T1||/||T2|| : 6.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.692752 |
| 7 2 | 1 1 | 10 | | 0.692753 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007908 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007908 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011565 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010527 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011565 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010527 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013056 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013118 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023776 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013898 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009387 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.006859 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.006859 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019783 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020629 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007579 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009387 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014712 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014534 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013118 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019783 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020629 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007579 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009387 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023776 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013898 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009387 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014712 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013056 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014534 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006491 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006491 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023745 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008005 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023745 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008005 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007574 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008151 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007711 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007724 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006617 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007147 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013111 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011440 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011440 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010866 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010866 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006733 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008562 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008562 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007451 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024846 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006733 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007451 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007364 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009325 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024846 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023745 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008005 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023745 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008005 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011440 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007574 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008151 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007711 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007724 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006617 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007147 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013111 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011440 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006733 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008562 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006733 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010866 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010866 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008562 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024846 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024846 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007451 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007451 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007364 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009325 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013118 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.006755 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009760 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009387 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010439 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017489 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006505 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009670 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009687 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009548 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014712 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006668 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018967 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016491 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009387 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008305 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.006755 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009760 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013118 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009387 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016491 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009387 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009670 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006668 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018967 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017489 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009687 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009548 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014712 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006505 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008305 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.006412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8795 %
Double Excitation Contribution : 4.1205 %
||T1||/||T2|| : 4.8238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688209 |
| 7 2 | 1 1 | 10 | | 0.688208 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060453 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.062201 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060452 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.062201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3808 %
Double Excitation Contribution : 89.6192 %
||T1||/||T2|| : 0.3403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | -0.220653 |
| 7 2 | 2 1 | 11 | | -0.220606 |
| 8 1 | 1 3 | 7 | | 0.064727 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.615445 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.615901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.064438
Printed all double excitations greater than 0.189335
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= 0.219876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214142 5.827114
2 0.233235 6.346658
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= 0.233235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213941 5.821638
2 0.233030 6.341068
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= 0.233030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213944 5.821719
2 0.233033 6.341151
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.071119980219436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3289 %
Double Excitation Contribution : 2.6711 %
||T1||/||T2|| : 6.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.691945 |
| 7 2 | 1 1 | 10 | | 0.691945 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008097 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008097 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011829 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010767 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011829 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010767 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013147 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013078 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.026235 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015808 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006696 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009298 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007055 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007055 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021696 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022263 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008306 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009298 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014655 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014756 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013078 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021696 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022263 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008306 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009298 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.026235 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015808 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006696 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009298 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014655 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013147 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014756 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006664 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006664 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023677 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008004 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023677 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008004 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007601 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008068 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007504 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007750 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006614 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007162 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013117 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011424 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011424 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010961 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010961 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006748 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008691 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008691 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007459 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024778 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006748 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007459 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007411 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009332 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024778 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023677 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008004 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023677 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008004 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011424 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007601 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008068 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007504 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007750 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006614 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007162 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013117 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011424 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006748 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008691 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006748 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010961 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010961 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008691 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024778 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024778 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007459 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007459 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007411 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009332 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013078 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009709 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011795 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009298 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010257 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017301 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009600 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008404 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008685 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014655 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006639 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018910 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018250 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009298 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008160 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009709 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011795 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013078 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009298 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018250 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009298 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009600 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006639 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018910 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017301 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008404 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008685 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014655 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008160 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8597 %
Double Excitation Contribution : 4.1403 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.687701 |
| 7 2 | 1 1 | 10 | | 0.687701 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.057089 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.060455 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.057089 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.060455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214228 5.829449
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214224 5.829339
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.089928745314580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3271 %
Double Excitation Contribution : 2.6729 %
||T1||/||T2|| : 6.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.691933 |
| 7 2 | 1 1 | 10 | | 0.691933 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008102 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008102 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011837 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010779 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011837 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010779 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013146 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013077 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.026269 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015849 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006712 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009297 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007063 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007063 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021723 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022299 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008321 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009297 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014654 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014755 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013077 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021723 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022299 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008321 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009297 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.026269 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015849 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006712 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009297 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014654 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013146 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014755 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006670 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006670 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023675 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008004 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023675 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008004 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007602 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008066 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007503 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007751 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006614 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007162 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013117 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011424 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011424 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010959 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010959 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006748 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008691 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008691 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007459 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024778 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006748 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007459 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007413 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009332 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024778 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023675 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008004 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023675 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008004 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011424 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007602 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008066 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007503 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007751 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006614 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007162 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013117 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011424 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006748 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008691 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006748 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010959 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010959 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008691 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024778 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024778 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007459 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007459 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007413 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009332 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013077 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009751 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011832 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009297 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010253 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017292 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009599 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008387 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008673 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014654 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006640 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018901 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018282 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009297 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008159 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009751 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011832 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013077 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009297 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018282 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009297 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009599 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006640 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018901 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017292 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008387 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008673 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014654 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008159 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.006540
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.764909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648835339 4.4867091912
2 0.1942543873 5.2859307681
3 0.6494495591 17.6724214779
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.139269469723644
@@ 8 2 -109.109898616306182
@@ 8 3 -108.654703444525808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.1080 % / 0.5725 %
||T1||/||T2|| : 12.0805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697279 |
| 7 2 | 1 1 | 10 | | 0.697279 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004417 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004417 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006567 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005739 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003327 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006567 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005739 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003327 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007300 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006622 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006111 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003787 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003787 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013303 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008557 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003531 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003883 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006411 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013303 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004552 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008557 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003531 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006622 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006111 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007300 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003883 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003595 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003595 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012268 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004128 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004000 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003508 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003542 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003835 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003701 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004349 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003776 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003876 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003752 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003464 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003476 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006667 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005599 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003897 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004638 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003349 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004846 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005472 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003786 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015452 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004574 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003520 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005940 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003469 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004180 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004291 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004601 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005456 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003475 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005219 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004008 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003735 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003751 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004465 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012380 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004000 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003508 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003542 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003835 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012268 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004128 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005599 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003701 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004349 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003776 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003876 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003752 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003464 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003476 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006667 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003897 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004638 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003349 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004846 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003520 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005940 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004291 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003469 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005472 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004008 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004180 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005219 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012380 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003735 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003786 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015452 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004574 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004601 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005456 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003475 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003751 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004465 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005545 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006741 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003540 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004579 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004871 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004412 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005295 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005432 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004901 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004013 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003737 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004656 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007443 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003406 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009284 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005220 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004230 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006411 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003540 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004552 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004579 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005545 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006741 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004871 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004013 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005220 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004901 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003406 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009284 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005432 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003737 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004656 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007443 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004230 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004412 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8067 %
Double Excitation Contribution (+/-): 0.1296 % / 1.0637 %
||T1||/||T2|| : 9.0994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697236 |
| 7 2 | 1 1 | 10 | | -0.697236 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.031142 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031592 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.031142 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8615 %
Double Excitation Contribution (+/-): 0.6366 % / 97.5019 %
||T1||/||T2|| : 0.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.054510 |
| 8 1 | 1 3 | 7 | | -0.118716 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682503 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.027288
Printed all double excitations greater than 0.198130
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= 0.649450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167183 4.549283
2 0.196894 5.357755
3 0.654252 17.803099
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= 0.654252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167094 4.546868
2 0.196800 5.355208
3 0.654060 17.797886
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= 0.654060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167098 4.546960
2 0.196804 5.355310
3 0.654068 17.798088
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.650085275843125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3189 %
Double Excitation Contribution (+/-): 0.1072 % / 0.5738 %
||T1||/||T2|| : 12.0761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697180 |
| 7 2 | 1 1 | 10 | | 0.697180 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004436 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004436 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006589 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005760 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003340 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006589 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005760 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003340 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007294 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006781 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006251 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003802 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003802 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013408 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008669 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003577 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003896 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006295 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013408 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004503 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008669 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003577 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006781 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006251 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007294 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003896 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003611 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003611 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012250 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004127 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003991 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003511 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003540 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003835 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003701 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004342 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003757 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003874 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003755 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003467 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003475 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006668 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005590 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003891 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004624 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003356 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004868 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005477 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003644 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015389 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004562 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003540 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005954 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003473 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004179 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004297 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004485 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005418 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003468 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005213 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004005 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003735 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003757 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004465 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012360 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003991 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003511 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003540 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003835 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012250 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004127 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005590 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003701 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004342 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003757 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003874 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003755 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003467 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003475 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006668 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003891 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004624 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003356 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004868 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003540 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005954 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004297 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003473 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005477 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004005 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004179 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005213 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012360 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003735 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003644 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015389 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004562 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004485 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005418 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003468 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003757 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004465 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005540 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006734 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003732 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004717 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004866 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004397 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005276 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005416 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004886 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003804 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003642 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004589 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007434 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003402 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009255 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005358 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004215 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006295 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003732 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004503 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004717 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005540 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006734 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004866 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003804 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005358 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004886 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003402 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009255 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005416 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003642 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004589 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007434 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004215 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004397 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8141 %
Double Excitation Contribution (+/-): 0.1288 % / 1.0571 %
||T1||/||T2|| : 9.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697167 |
| 7 2 | 1 1 | 10 | | -0.697167 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030633 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031356 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030633 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8991 %
Double Excitation Contribution (+/-): 0.6316 % / 97.4693 %
||T1||/||T2|| : 0.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.055435 |
| 8 1 | 1 3 | 7 | | -0.119781 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682276 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.027562
Printed all double excitations greater than 0.198092
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= 0.196804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173476 4.720532
2 0.204257 5.558111
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= 0.204257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173400 4.718457
2 0.204171 5.555767
Converged root to diff. 0.000086 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.099982310112495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3192 %
Double Excitation Contribution (+/-): 0.1048 % / 0.5760 %
||T1||/||T2|| : 12.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696891 |
| 7 2 | 1 1 | 10 | | 0.696891 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004500 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004500 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006650 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005817 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003372 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006650 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005817 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003372 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007258 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007190 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006606 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003837 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003837 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013662 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008943 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003693 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003924 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005938 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013662 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004360 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008943 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003693 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007190 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006606 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007258 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003924 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003659 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003659 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012183 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004122 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003957 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003517 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003531 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003831 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003701 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004310 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003696 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003864 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003764 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003472 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003470 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006664 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005559 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003876 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004571 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003377 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004920 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005482 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015177 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004520 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003591 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005992 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003483 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004311 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004135 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005293 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003437 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005188 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003995 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003732 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003765 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004460 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012288 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003957 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003517 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003531 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003831 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012183 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004122 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005559 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003701 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004310 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003696 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003864 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003764 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003472 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003470 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006664 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003876 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004571 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003377 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004920 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003591 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005992 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004311 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003483 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005482 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003995 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005188 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012288 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003732 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015177 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004520 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004135 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005293 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003437 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003765 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004460 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005519 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006704 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004246 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005076 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004855 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004340 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005211 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005346 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004844 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003351 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004379 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007398 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003388 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009142 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005718 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004162 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005938 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004246 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004360 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005076 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005519 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006704 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004855 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005718 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004844 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003388 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009142 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005346 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003351 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004379 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007398 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004162 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004340 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8384 %
Double Excitation Contribution (+/-): 0.1262 % / 1.0354 %
||T1||/||T2|| : 9.2242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696987 |
| 7 2 | 1 1 | 10 | | -0.696987 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029167 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030630 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029167 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173724 4.727280
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173721 4.727192
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.130431898376600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1047 % / 0.5761 %
||T1||/||T2|| : 12.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696882 |
| 7 2 | 1 1 | 10 | | 0.696882 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004503 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004503 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006652 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005820 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003373 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006652 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005820 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003373 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007255 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007203 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006618 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003838 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003838 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013670 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008952 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003698 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003923 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005922 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013670 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004356 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008952 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003698 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007203 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006618 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007255 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003923 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003661 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003661 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012181 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004121 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003956 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003516 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.003530 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003832 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003702 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004309 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003694 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003863 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003765 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003472 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003470 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006663 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005558 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003875 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004569 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003379 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004922 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005481 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015170 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004518 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003591 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005996 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003483 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004311 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004123 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005289 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.003436 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005187 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003994 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003731 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003765 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004459 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012286 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003956 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003516 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.003530 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003832 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012181 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004121 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005558 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003702 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004309 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003694 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003863 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003765 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003472 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003470 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006663 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003875 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004569 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003379 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004922 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003591 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005996 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004311 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003483 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005481 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003994 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005187 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012286 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003731 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015170 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004518 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004123 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005289 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.003436 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003765 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004459 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005517 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006703 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004264 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005087 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004855 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004336 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005208 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005341 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004843 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003338 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004371 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007396 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003388 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009135 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005730 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004159 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005922 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004264 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004356 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005087 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005517 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006703 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004855 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005730 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004843 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003388 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009135 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005341 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003338 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004371 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007396 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004159 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004336 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8071491021
Total MP2 energy: -109.3102261902
Total CC2 energy: -109.3319765005
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6378373 | 17.35644 | 139989.103 | 93.21 |
| ^1Ag | 2 | 0.7336882 | 19.96467 | 161025.942 | 89.22 |
| ^1Ag | 3 | 0.7710778 | 20.98209 | 169232.012 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6064151 | 16.50139 | 133092.726 | 97.69 |
| ^3Ag | 2 | 0.6916214 | 18.81997 | 151793.340 | 97.19 |
| ^3Ag | 3 | 0.7538942 | 20.51450 | 165460.650 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4703742 | 12.79953 | 103235.206 | 86.47 |
| ^1B3u | 2 | 0.6665708 | 18.13831 | 146295.384 | 96.26 |
| ^1B3u | 3 | 0.7510664 | 20.43756 | 164840.016 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3898399 | 10.60808 | 85559.978 | 97.18 |
| ^3B3u | 2 | 0.6417742 | 17.46357 | 140853.163 | 98.90 |
| ^3B3u | 3 | 0.7415987 | 20.17993 | 162762.093 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4703742 | 12.79953 | 103235.206 | 86.47 |
| ^1B2u | 2 | 0.6665708 | 18.13831 | 146295.384 | 96.26 |
| ^1B2u | 3 | 0.7510664 | 20.43756 | 164840.016 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3898399 | 10.60808 | 85559.978 | 97.18 |
| ^3B2u | 2 | 0.6417742 | 17.46357 | 140853.163 | 98.90 |
| ^3B2u | 3 | 0.7415987 | 20.17993 | 162762.093 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7710774 | 20.98208 | 169231.937 | 90.08 |
| ^1B1g | 2 | 0.7774096 | 21.15439 | 170621.693 | 91.09 |
| ^1B1g | 3 | 1.0976913 | 29.86970 | 240915.383 | 15.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7640692 | 20.79138 | 167693.795 | 97.72 |
| ^3B1g | 2 | 0.7771836 | 21.14824 | 170572.073 | 97.24 |
| ^3B1g | 3 | 1.0990741 | 29.90733 | 241218.888 | 41.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2848982 | 7.75247 | 62527.926 | 97.36 |
| ^1B1u | 2 | 0.4275515 | 11.63427 | 93836.713 | 96.79 |
| ^1B1u | 3 | 0.6045598 | 16.45091 | 132685.545 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1749338 | 4.76019 | 38393.541 | 99.42 |
| ^3B1u | 2 | 0.2188417 | 5.95499 | 48030.197 | 99.38 |
| ^3B1u | 3 | 0.5063434 | 13.77830 | 111129.522 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2513929 | 6.84075 | 55174.354 | 94.35 |
| ^1B2g | 2 | 0.5848166 | 15.91367 | 128352.398 | 97.27 |
| ^1B2g | 3 | 0.7844772 | 21.34671 | 172172.840 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2132253 | 5.80216 | 46797.549 | 98.48 |
| ^3B2g | 2 | 0.5378323 | 14.63516 | 118040.540 | 99.30 |
| ^3B2g | 3 | 0.7685078 | 20.91216 | 168667.956 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2513929 | 6.84075 | 55174.354 | 94.35 |
| ^1B3g | 2 | 0.5848166 | 15.91367 | 128352.398 | 97.27 |
| ^1B3g | 3 | 0.7844772 | 21.34671 | 172172.840 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2132253 | 5.80216 | 46797.549 | 98.48 |
| ^3B3g | 2 | 0.5378323 | 14.63516 | 118040.540 | 99.30 |
| ^3B3g | 3 | 0.7685078 | 20.91216 | 168667.956 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2589264 | 7.04574 | 56827.765 | 97.81 |
| ^1Au | 2 | 0.2848983 | 7.75248 | 62527.950 | 97.36 |
| ^1Au | 3 | 0.9007002 | 24.50930 | 197680.847 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2188411 | 5.95497 | 48030.079 | 99.38 |
| ^3Au | 2 | 0.2563380 | 6.97531 | 56259.683 | 99.19 |
| ^3Au | 3 | 0.8940023 | 24.32704 | 196210.822 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6941392105
2 ^1Ag -108.5982883177
3 ^1Ag -108.5608987093
1 ^3Ag -108.7255614170
2 ^3Ag -108.6403551462
3 ^3Ag -108.5780823017
1 ^1B3u -108.8616022864
2 ^1B3u -108.6654056798
3 ^1B3u -108.5809101190
1 ^3B3u -108.9421365535
2 ^3B3u -108.6902022610
3 ^3B3u -108.5903778305
1 ^1B2u -108.8616022864
2 ^1B2u -108.6654056798
3 ^1B2u -108.5809101190
1 ^3B2u -108.9421365535
2 ^3B2u -108.6902022610
3 ^3B2u -108.5903778305
1 ^1B1g -108.5608990521
2 ^1B1g -108.5545668578
3 ^1B1g -108.2342852386
1 ^3B1g -108.5679073446
2 ^3B1g -108.5547929441
3 ^3B1g -108.2329023659
1 ^1B1u -109.0470783026
2 ^1B1u -108.9044249720
3 ^1B1u -108.7274166696
1 ^3B1u -109.1570426527
2 ^3B1u -109.1131348170
3 ^3B1u -108.8256331350
1 ^1B2g -109.0805836452
2 ^1B2g -108.7471599405
3 ^1B2g -108.5474993121
1 ^3B2g -109.1187511756
2 ^3B2g -108.7941442214
3 ^3B2g -108.5634687377
1 ^1B3g -109.0805836452
2 ^1B3g -108.7471599405
3 ^1B3g -108.5474993121
1 ^3B3g -109.1187511756
2 ^3B3g -108.7941442214
3 ^3B3g -108.5634687377
1 ^1Au -109.0730501491
2 ^1Au -109.0470781941
3 ^1Au -108.4312762807
1 ^3Au -109.1131353585
2 ^3Au -109.0756385226
3 ^3Au -108.4379742056
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.3319765005
Total CCSD energy: -109.2683153903
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4325739 | 11.77093 | 94938.993 | 1.21 |
| ^1Ag | 2 | 0.5735691 | 15.60761 | 125883.876 | 5.31 |
| ^1Ag | 3 | 0.5778354 | 15.72370 | 126820.204 | 11.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6155977 | 16.75126 | 135108.070 | 98.32 |
| ^3Ag | 2 | 0.6240708 | 16.98183 | 136967.700 | 31.71 |
| ^3Ag | 3 | 0.6885660 | 18.73683 | 151122.770 | 94.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4365813 | 11.87998 | 95818.518 | 62.84 |
| ^1B3u | 2 | 0.5799754 | 15.78193 | 127289.875 | 29.87 |
| ^1B3u | 3 | 0.6195559 | 16.85897 | 135976.791 | 19.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3794866 | 10.32636 | 83287.691 | 96.39 |
| ^3B3u | 2 | 0.4864129 | 13.23597 | 106755.299 | 3.70 |
| ^3B3u | 3 | 0.5477087 | 14.90391 | 120208.159 | 10.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4365813 | 11.87998 | 95818.518 | 62.84 |
| ^1B2u | 2 | 0.5799754 | 15.78193 | 127289.875 | 29.87 |
| ^1B2u | 3 | 0.6195559 | 16.85897 | 135976.791 | 19.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3794866 | 10.32636 | 83287.691 | 96.39 |
| ^3B2u | 2 | 0.4864129 | 13.23597 | 106755.299 | 3.70 |
| ^3B2u | 3 | 0.5477087 | 14.90391 | 120208.159 | 10.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4942364 | 13.44886 | 108472.358 | 0.02 |
| ^1B1g | 2 | 0.5735690 | 15.60761 | 125883.839 | 2.83 |
| ^1B1g | 3 | 0.5778356 | 15.72371 | 126820.258 | 6.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4309755 | 11.72744 | 94588.196 | 0.36 |
| ^3B1g | 2 | 0.4899078 | 13.33107 | 107522.333 | 1.51 |
| ^3B1g | 3 | 0.5922034 | 16.11467 | 129973.626 | 15.79 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2438385 | 6.63518 | 53516.369 | 95.85 |
| ^1B1u | 2 | 0.4163898 | 11.33054 | 91386.987 | 96.16 |
| ^1B1u | 3 | 0.6218764 | 16.92212 | 136486.091 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1203927 | 3.27605 | 26423.147 | 99.42 |
| ^3B1u | 2 | 0.1761248 | 4.79260 | 38654.929 | 99.34 |
| ^3B1u | 3 | 0.4921673 | 13.39255 | 108018.240 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2387133 | 6.49572 | 52391.516 | 94.33 |
| ^1B2g | 2 | 0.5456092 | 14.84678 | 119747.381 | 95.30 |
| ^1B2g | 3 | 0.7031636 | 19.13405 | 154326.564 | 50.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1942435 | 5.28564 | 42631.530 | 98.73 |
| ^3B2g | 2 | 0.4980112 | 13.55157 | 109300.819 | 98.99 |
| ^3B2g | 3 | 0.6940885 | 18.88711 | 152334.810 | 58.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2387133 | 6.49572 | 52391.516 | 94.33 |
| ^1B3g | 2 | 0.5456092 | 14.84678 | 119747.381 | 95.30 |
| ^1B3g | 3 | 0.7031636 | 19.13405 | 154326.564 | 50.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1942435 | 5.28564 | 42631.530 | 98.73 |
| ^3B3g | 2 | 0.4980112 | 13.55157 | 109300.819 | 98.99 |
| ^3B3g | 3 | 0.6940885 | 18.88711 | 152334.810 | 58.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2229152 | 6.06583 | 48924.225 | 97.14 |
| ^1Au | 2 | 0.2438386 | 6.63518 | 53516.379 | 95.85 |
| ^1Au | 3 | 0.8596426 | 23.39207 | 188669.743 | 83.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1761245 | 4.79259 | 38654.863 | 99.34 |
| ^3Au | 2 | 0.2126136 | 5.78551 | 46663.285 | 98.94 |
| ^3Au | 3 | 0.7649086 | 20.81422 | 167878.040 | 3.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8357415071
2 ^1Ag -108.6947462433
3 ^1Ag -108.6904800202
1 ^3Ag -108.6527177238
2 ^3Ag -108.6442446235
3 ^3Ag -108.5797493813
1 ^1B3u -108.8317340949
2 ^1B3u -108.6883400385
3 ^1B3u -108.6487595367
1 ^3B3u -108.8888287438
2 ^3B3u -108.7819024551
3 ^3B3u -108.7206067119
1 ^1B2u -108.8317340949
2 ^1B2u -108.6883400385
3 ^1B2u -108.6487595367
1 ^3B2u -108.8888287438
2 ^3B2u -108.7819024551
3 ^3B2u -108.7206067119
1 ^1B1g -108.7740789560
2 ^1B1g -108.6947464136
3 ^1B1g -108.6904797704
1 ^3B1g -108.8373398540
2 ^3B1g -108.7784075891
3 ^3B1g -108.6761119715
1 ^1B1u -109.0244768716
2 ^1B1u -108.8519256363
3 ^1B1u -108.6464389985
1 ^3B1u -109.1479226708
2 ^3B1u -109.0921905729
3 ^3B1u -108.7761480717
1 ^1B2g -109.0296020784
2 ^1B2g -108.7227061722
3 ^1B2g -108.5651518212
1 ^3B2g -109.0740718471
2 ^3B2g -108.7703042089
3 ^3B2g -108.5742269183
1 ^1B3g -109.0296020784
2 ^1B3g -108.7227061722
3 ^1B3g -108.5651518212
1 ^3B3g -109.0740718471
2 ^3B3g -108.7703042089
3 ^3B3g -108.5742269183
1 ^1Au -109.0454002174
2 ^1Au -109.0244768246
3 ^1Au -108.4086727820
1 ^3Au -109.0921908755
2 ^3Au -109.0557018198
3 ^3Au -108.5034067511
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.2683153903
Total CC3 energy: -109.3041530036
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3543226 | 9.64161 | 77764.814 | 0.81 |
| ^1Ag | 2 | 0.4828560 | 13.13918 | 105974.650 | 0.19 |
| ^1Ag | 3 | 0.4994112 | 13.58967 | 109608.082 | 4.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5266624 | 14.33121 | 115589.028 | 5.19 |
| ^3Ag | 2 | 0.6043208 | 16.44440 | 132633.077 | 97.74 |
| ^3Ag | 3 | 0.6542002 | 17.80169 | 143580.352 | 70.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3863969 | 10.51440 | 84804.326 | 31.22 |
| ^1B3u | 2 | 0.5015422 | 13.64766 | 110075.791 | 29.33 |
| ^1B3u | 3 | 0.5285537 | 14.38268 | 116004.121 | 35.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3660873 | 9.96174 | 80346.878 | 86.59 |
| ^3B3u | 2 | 0.3895027 | 10.59891 | 85485.963 | 10.15 |
| ^3B3u | 3 | 0.4438350 | 12.07736 | 97410.512 | 45.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3863969 | 10.51440 | 84804.326 | 31.22 |
| ^1B2u | 2 | 0.5015422 | 13.64766 | 110075.791 | 29.33 |
| ^1B2u | 3 | 0.5285537 | 14.38268 | 116004.121 | 35.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3660873 | 9.96174 | 80346.878 | 86.59 |
| ^3B2u | 2 | 0.3895027 | 10.59891 | 85485.963 | 10.15 |
| ^3B2u | 3 | 0.4438350 | 12.07736 | 97410.512 | 45.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4224253 | 11.49478 | 92711.635 | 0.02 |
| ^1B1g | 2 | 0.4828555 | 13.13917 | 105974.538 | 0.10 |
| ^1B1g | 3 | 0.4994073 | 13.58956 | 109607.229 | 2.40 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3564273 | 9.69888 | 78226.752 | 0.28 |
| ^3B1g | 2 | 0.4081976 | 11.10762 | 89589.019 | 0.86 |
| ^3B1g | 3 | 0.4875994 | 13.26825 | 107015.696 | 1.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2330328 | 6.34114 | 51144.779 | 95.86 |
| ^1B1u | 2 | 0.3635021 | 9.89140 | 79779.493 | 96.33 |
| ^1B1u | 3 | 0.5930646 | 16.13811 | 130162.623 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1239209 | 3.37206 | 27197.493 | 99.36 |
| ^3B1u | 2 | 0.1737220 | 4.72722 | 38127.563 | 99.32 |
| ^3B1u | 3 | 0.4856214 | 13.21443 | 106581.567 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2338603 | 6.36366 | 51326.402 | 93.20 |
| ^1B2g | 2 | 0.5288600 | 14.39101 | 116071.353 | 93.13 |
| ^1B2g | 3 | 0.6320535 | 17.19905 | 138719.705 | 33.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1909967 | 5.19728 | 41918.929 | 98.52 |
| ^3B2g | 2 | 0.4865730 | 13.24032 | 106790.424 | 98.65 |
| ^3B2g | 3 | 0.5995810 | 16.31543 | 131592.810 | 14.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2338603 | 6.36366 | 51326.402 | 93.20 |
| ^1B3g | 2 | 0.5288600 | 14.39101 | 116071.353 | 93.13 |
| ^1B3g | 3 | 0.6320535 | 17.19905 | 138719.705 | 33.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1909967 | 5.19728 | 41918.929 | 98.52 |
| ^3B3g | 2 | 0.4865730 | 13.24032 | 106790.424 | 98.65 |
| ^3B3g | 3 | 0.5995810 | 16.31543 | 131592.810 | 14.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2142243 | 5.82934 | 47016.790 | 97.33 |
| ^1Au | 2 | 0.2330330 | 6.34115 | 51144.836 | 95.86 |
| ^1Au | 3 | 0.8239081 | 22.41968 | 180826.917 | 10.38 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1737211 | 4.72719 | 38127.375 | 99.32 |
| ^3Au | 2 | 0.2041707 | 5.55577 | 44810.287 | 98.84 |
| ^3Au | 3 | 0.6540677 | 17.79809 | 143551.272 | 1.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9498304349
2 ^1Ag -108.8212969671
3 ^1Ag -108.8047418316
1 ^3Ag -108.7774906360
2 ^3Ag -108.6998322318
3 ^3Ag -108.6499527794
1 ^1B3u -108.9177560603
2 ^1B3u -108.8026107923
3 ^1B3u -108.7755993321
1 ^3B3u -108.9380656894
2 ^3B3u -108.9146502922
3 ^3B3u -108.8603180482
1 ^1B2u -108.9177560603
2 ^1B2u -108.8026107923
3 ^1B2u -108.7755993321
1 ^3B2u -108.9380656894
2 ^3B2u -108.9146502922
3 ^3B2u -108.8603180482
1 ^1B1g -108.8817277071
2 ^1B1g -108.8212974762
3 ^1B1g -108.8047457155
1 ^3B1g -108.9477256910
2 ^3B1g -108.8959553939
3 ^3B1g -108.8165536124
1 ^1B1u -109.0711202429
2 ^1B1u -108.9406508834
3 ^1B1u -108.7110884491
1 ^3B1u -109.1802321071
2 ^3B1u -109.1304310422
3 ^3B1u -108.8185316470
1 ^1B2g -109.0702927057
2 ^1B2g -108.7752930009
3 ^1B2g -108.6720995155
1 ^3B2g -109.1131563082
2 ^3B2g -108.8175800255
3 ^3B2g -108.7045720381
1 ^1B3g -109.0702927057
2 ^1B3g -108.7752930009
3 ^1B3g -108.6720995155
1 ^3B3g -109.1131563082
2 ^3B3g -108.8175800255
3 ^3B3g -108.7045720381
1 ^1Au -109.0899287453
2 ^1Au -109.0711199802
3 ^1Au -108.4802449408
1 ^3Au -109.1304318984
2 ^3Au -109.0999823101
3 ^3Au -108.6500852758
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12725.843 3749.311
Date and time (Linux) : Wed Oct 9 09:36:06 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 32 minutes 6 seconds
Total wall time used in DALTON: 1 hour 2 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 09:36:06 2019
Host name : nazare087.cluster
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