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BSE-PES/Data/diatomics/N2/TZ/n2_n2-30.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 08:36:24 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 1.50000000 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 1.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.645670 0.000000 1.000000 0.000000
IC 17.645670 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28640.40 MHz ( 0.955341 cm-1)
@ Nuclear repulsion energy : 16.333333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.35 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.11 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
-15.670204 -1.181936 -0.539785
Huckel EHT eigenvalues for symmetry : 2
-0.579397
Huckel EHT eigenvalues for symmetry : 3
-0.579397
Huckel EHT eigenvalues for symmetry : 5
-15.671289 -0.868177 -0.346210
Huckel EHT eigenvalues for symmetry : 6
-0.438003
Huckel EHT eigenvalues for symmetry : 7
-0.438003
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:36:24 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.508985011 1.59D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011203
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.627902979 2.63D-01 -1.19D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011980
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.631942602 6.45D-02 -4.04D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012264
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.632374266 1.31D-02 -4.32D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011713
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.632394078 2.77D-03 -1.98D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011771
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.632394893 4.90D-04 -8.15D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011733
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.632394918 5.58D-05 -2.47D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011736
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.632394918 7.92D-06 -3.81D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011736
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.632394918 6.45D-07 -7.43D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.632394918208 6.45D-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 -15.79828493 -1.20028999 -0.56299438 0.38578585 0.60005830
1.10541070 1.59444527 1.81488297 2.73386614 3.80587781
3.94453888 4.71988211 5.35352725 5.97079876 8.13752904
11.64299963
2 B3u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380
4.13295601 4.87184359 5.45065760
3 B2u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380
4.13295601 4.87184359 5.45065760
4 B1g 1.10541070 3.94453888 4.71988211
5 B1u -15.79766149 -0.91021357 0.21542045 0.50037215 0.78670025
1.35578433 1.88733698 1.92930652 3.75273505 4.43415053
4.85820532 4.95235321 5.81242760 8.35350298 8.72478525
11.76281216
6 B2g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469
4.76483402 5.39426854 5.77396153
7 B3g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469
4.76483402 5.39426854 5.77396153
8 Au 1.35578433 4.43415053 4.85820532
E(LUMO) : -0.01789561 au (symmetry 7)
- E(HOMO) : -0.46974258 au (symmetry 3)
------------------------------------------
gap : 0.45184698 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.153 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.632394918208
@ Nuclear repulsion: 16.333333333333
@ Electronic energy: -124.965728251541
@ Final gradient norm: 0.000000644631
Date and time (Linux) : Wed Oct 9 08:36:24 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0049 0.0020 -0.0205 -0.0276 0.0000 0.0879
2 N :s -0.0098 0.6539 0.1964 0.2416 -0.0856 0.0000 0.3996
3 N :s 0.0025 0.0059 -0.0019 0.5748 -0.0764 -0.0000 -0.4373
4 N :s 0.0005 -0.0701 0.1098 -2.3098 0.1010 -0.0000 0.9873
5 N :pz -0.0031 -0.1295 0.6569 0.0874 -0.0116 -0.0000 -0.0168
6 N :pz 0.0022 -0.0050 -0.0092 0.0749 1.1434 0.0000 0.7409
7 N :pz 0.0007 0.0230 -0.0265 -0.1098 -1.0461 -0.0000 -0.5437
8 N :dxx 0.0007 -0.0009 0.0020 0.0632 -0.0011 0.0078 -0.0564
9 N :dyy 0.0007 -0.0009 0.0020 0.0632 -0.0011 -0.0078 -0.0564
10 N :dzz 0.0008 0.0043 -0.0057 0.0627 -0.0113 -0.0000 -0.0358
11 N :dxx 0.0014 -0.0018 -0.0010 0.4154 -0.0426 -0.3370 -0.5763
12 N :dyy 0.0014 -0.0018 -0.0010 0.4154 -0.0426 0.3370 -0.5763
13 N :dzz 0.0015 0.0112 -0.0210 0.4285 -0.1020 -0.0000 0.0758
14 N :fxxz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 0.0072 -0.0508
15 N :fyyz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 -0.0072 -0.0508
16 N :fzzz -0.0001 -0.0011 0.0016 -0.0045 -0.0774 -0.0000 -0.0374
Orbital 8 9 10 11 12 13
1 N :s 0.5616 0.0212 0.2189 -0.0000 -0.0000 -0.0134
2 N :s 2.7676 -0.0103 0.5983 -0.0000 -0.0000 0.0631
3 N :s -0.8625 0.0279 -0.2583 0.0000 0.0000 0.1568
4 N :s 0.7574 -0.0374 -0.2249 0.0000 0.0000 -0.2382
5 N :pz 0.1377 3.1965 -0.0081 0.0000 0.0000 0.6594
6 N :pz -0.4896 -4.7272 0.9978 -0.0000 -0.0000 -3.2071
7 N :pz 0.0841 -0.2737 -0.1466 0.0000 0.0000 0.3529
8 N :dxx -0.1234 -0.0036 -0.1298 -0.0232 -0.4102 -0.2052
9 N :dyy -0.1234 -0.0036 -0.1298 0.0232 0.4102 -0.2052
10 N :dzz -0.1292 -0.0086 0.1440 -0.0000 0.0000 0.3974
11 N :dxx -0.6971 0.0791 0.0260 -0.0185 0.1935 0.2142
12 N :dyy -0.6971 0.0791 0.0260 0.0185 -0.1935 0.2142
13 N :dzz -0.8034 -0.0297 -0.1495 -0.0000 0.0000 -0.2173
14 N :fxxz 0.0436 0.2863 0.0515 -0.3422 0.0294 0.3814
15 N :fyyz 0.0436 0.2863 0.0515 0.3422 -0.0294 0.3814
16 N :fzzz 0.0184 0.3394 -0.2989 0.0000 0.0000 0.4420
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315
2 N :px -0.0241 -1.1101 0.0125 4.7481 -0.7553 0.0000 -0.4346
3 N :px 0.0493 0.8816 -0.0493 0.4111 0.0015 0.0000 -0.0124
4 N :dxz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 -0.0000 0.8250
5 N :dxz -0.0317 0.0623 0.6030 0.0899 0.1226 0.0000 -0.3811
6 N :fxxx 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345
7 N :fxyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345
8 N :fxzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950
Orbital 8
1 N :px -0.8517
2 N :px 4.8475
3 N :px -0.2437
4 N :dxz 0.0462
5 N :dxz 0.0181
6 N :fxxx -0.6918
7 N :fxyy -0.6918
8 N :fxzz -0.6865
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315
2 N :py -0.0241 -1.1101 0.0125 4.7481 -0.7553 -0.0000 -0.4346
3 N :py 0.0493 0.8816 -0.0493 0.4111 0.0015 -0.0000 -0.0124
4 N :dyz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 0.0000 0.8250
5 N :dyz -0.0317 0.0623 0.6030 0.0899 0.1226 -0.0000 -0.3811
6 N :fxxy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345
7 N :fyyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345
8 N :fyzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950
Orbital 8
1 N :py -0.8517
2 N :py 4.8475
3 N :py -0.2437
4 N :dyz 0.0462
5 N :dyz 0.0181
6 N :fxxy -0.6918
7 N :fyyy -0.6918
8 N :fyzz -0.6865
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0155 0.0463 0.8205
2 N :dxy 0.6741 0.0371 -0.3870
3 N :fxyz -0.0145 0.6844 -0.0587
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7045 0.0005 0.0158 0.0300 -0.1722 0.0000 -0.4932
2 N :s -0.0113 0.7196 -0.3030 -0.0044 -0.8169 0.0000 -2.3547
3 N :s 0.0031 0.0149 -0.0621 -0.4649 -0.6994 -0.0000 0.9057
4 N :s -0.0014 -0.0198 -0.5135 1.7942 6.8113 0.0000 -0.7337
5 N :pz -0.0043 0.1875 0.6746 -0.4764 0.2049 -0.0000 -0.7149
6 N :pz 0.0056 -0.0144 -0.1203 -0.2851 0.5195 0.0000 0.3913
7 N :pz 0.0024 -0.0186 0.7409 0.7476 -3.0302 -0.0000 -0.3122
8 N :dxx 0.0009 0.0021 -0.0128 -0.0538 -0.0525 0.0049 0.1297
9 N :dyy 0.0009 0.0021 -0.0128 -0.0538 -0.0525 -0.0049 0.1297
10 N :dzz 0.0010 -0.0005 0.0022 -0.0439 -0.0822 -0.0000 0.0981
11 N :dxx 0.0018 0.0047 -0.0350 -0.3091 -0.5971 -0.3794 0.6547
12 N :dyy 0.0018 0.0047 -0.0350 -0.3091 -0.5971 0.3794 0.6547
13 N :dzz 0.0007 0.0017 -0.0521 -0.4769 -0.4633 -0.0000 1.2131
14 N :fxxz -0.0004 0.0007 0.0083 0.0145 -0.0242 -0.0059 -0.0277
15 N :fyyz -0.0004 0.0007 0.0083 0.0145 -0.0242 0.0059 -0.0277
16 N :fzzz -0.0001 0.0007 0.0098 0.0283 -0.0353 -0.0000 -0.0581
Orbital 8 9 10 11 12
1 N :s 0.0843 -0.0317 -0.0000 -0.0000 -0.0424
2 N :s 0.6644 -0.2582 -0.0000 -0.0000 -0.2119
3 N :s -0.7433 0.1569 0.0000 0.0000 0.2658
4 N :s 5.5169 -0.2121 -0.0000 0.0000 -2.3406
5 N :pz -0.5408 2.6081 -0.0000 0.0000 -0.1334
6 N :pz 0.3482 -4.1301 0.0000 -0.0000 -0.3650
7 N :pz -2.3112 -0.7370 0.0000 -0.0000 1.3252
8 N :dxx -0.0747 -0.0004 -0.1240 -0.4000 -0.2035
9 N :dyy -0.0747 -0.0004 0.1240 0.4000 -0.2035
10 N :dzz -0.1010 0.0446 -0.0000 0.0000 0.5311
11 N :dxx -0.9543 0.1102 0.0349 0.2357 0.4111
12 N :dyy -0.9543 0.1102 -0.0349 -0.2357 0.4111
13 N :dzz 0.1154 0.6497 0.0000 0.0000 -0.3871
14 N :fxxz -0.0237 0.0615 0.3460 -0.1224 0.1046
15 N :fyyz -0.0237 0.0615 -0.3460 0.1224 0.1046
16 N :fzzz -0.0371 0.2916 -0.0000 0.0000 0.1383
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7039 -0.1796 -0.2748 -3.1923 -0.0000 -0.2129 -0.0707
2 N :px -0.0885 -1.1036 0.4115 4.9368 0.0000 0.0667 1.7154
3 N :px 0.1929 1.3442 -0.4656 0.2183 -0.0000 -0.0525 -0.4627
4 N :dxz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896
5 N :dxz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444
6 N :fxxx 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880
7 N :fxyy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880
8 N :fxzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710
Orbital 8
1 N :px -1.4292
2 N :px 5.6157
3 N :px -0.1736
4 N :dxz 0.1988
5 N :dxz -0.4254
6 N :fxxx -0.7742
7 N :fxyy -0.7742
8 N :fxzz -0.4372
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7039 -0.1796 -0.2748 -3.1923 0.0000 -0.2129 -0.0707
2 N :py -0.0885 -1.1036 0.4115 4.9368 -0.0000 0.0667 1.7154
3 N :py 0.1929 1.3442 -0.4656 0.2183 0.0000 -0.0525 -0.4627
4 N :dyz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896
5 N :dyz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444
6 N :fxxy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880
7 N :fyyy 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880
8 N :fyzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710
Orbital 8
1 N :py -1.4292
2 N :py 5.6157
3 N :py -0.1736
4 N :dyz 0.1988
5 N :dyz -0.4254
6 N :fxxy -0.7742
7 N :fyyy -0.7742
8 N :fyzz -0.4372
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0098 -0.2480 0.7999
2 N :dxy 0.7587 0.0698 -0.4714
3 N :fxyz 0.0118 0.6919 0.2447
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:36:24 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -109.2457894533005174
Iter. 1: Coupled cluster CC2 energy : -109.2429667177446220
Iter. 2: Coupled cluster CC2 energy : -109.2788808380069412
Iter. 3: Coupled cluster CC2 energy : -109.2906450330159913
Iter. 4: Coupled cluster CC2 energy : -109.2909811043092816
Iter. 5: Coupled cluster CC2 energy : -109.2910836567422166
Iter. 6: Coupled cluster CC2 energy : -109.2910844189477615
Iter. 7: Coupled cluster CC2 energy : -109.2910931970352237
Iter. 8: Coupled cluster CC2 energy : -109.2910952722563138
Iter. 9: Coupled cluster CC2 energy : -109.2910942404975572
Iter. 10: Coupled cluster CC2 energy : -109.2910944995553280
Iter. 11: Coupled cluster CC2 energy : -109.2910943733478035
Iter. 12: Coupled cluster CC2 energy : -109.2910943747935875
CC2 energy converged to within 0.10D-07 is -109.291094374794
Final 2-norm of the CC vector function: 1.44665104D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6323949182
Total MP2 energy: -109.2457894533
Total CC2 energy: -109.2910943748
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6259767198 17.0336930286
2 0.6282795923 17.0963573770
3 0.7149334295 19.4543282333
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.665117655006995
@@ 1 2 -108.662814782508249
@@ 1 3 -108.576160945343446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3663 %
Double Excitation Contribution : 15.6337 %
||T1||/||T2|| : 2.3230
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 | | 0.368428 |
| 5 5 | 1 2 | 68 | | 0.821755 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | 0.101663 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.102923 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.185044 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.102923 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.185047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.183702
Printed all double excitations greater than 0.079079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7122 %
Double Excitation Contribution : 8.2878 %
||T1||/||T2|| : 3.3266
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 | | -0.911217 |
| 5 5 | 1 2 | 68 | | 0.201214 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.070989 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.080599 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.080593 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.064538 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.109791 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.109791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191533
Printed all double excitations greater than 0.057577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2419 %
Double Excitation Contribution : 35.7581 %
||T1||/||T2|| : 1.3404
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 | | 0.179442 |
| 1 1 | 2 3 | 28 | | -0.185180 |
| 2 2 | 1 1 | 40 | | -0.506972 |
| 3 3 | 1 1 | 47 | | -0.506998 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.245044 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.416727 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.245054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.160302
Printed all double excitations greater than 0.119596
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5720097970 15.5651783574
2 0.6121414515 16.6572162266
3 0.7173504451 19.5200985750
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.719084577815082
@@ 1 2 -108.678952923329234
@@ 1 3 -108.573743929687708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6090 %
Double Excitation Contribution (+/-): 1.4523 % / 2.9388 %
||T1||/||T2|| : 4.6662
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 | | 0.385736 |
| 5 5 | 1 2 | 68 | | 0.875300 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.052901 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.063223 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.081688 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.052901 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.063223 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.081688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0164 %
Double Excitation Contribution (+/-): 1.1758 % / 1.8078 %
||T1||/||T2|| : 5.7023
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 | | -0.887643 |
| 5 5 | 1 2 | 68 | | 0.344311 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | 0.039370 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | 0.039370 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.039882 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.038499 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.039882 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.038499 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.039481 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.051966 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.051966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6345 %
Double Excitation Contribution (+/-): 6.1325 % / 1.2329 %
||T1||/||T2|| : 3.5464
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 | | -0.650534 |
| 3 3 | 1 1 | 47 | | -0.650534 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.228167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054279
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
1 7.59687256D-01 2.49032412D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 7.59687256D-01-2.49032412D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.75968726
2 0.75968726
3 0.99697543
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00249032
2 -0.00249032
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548207562 12.3763023442
2 0.6605466065 17.9743874992
3 0.7405734574 20.1520288849
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.836273618571425
@@ 2 2 -108.630547768251688
@@ 2 3 -108.550520917396767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3382 %
Double Excitation Contribution : 20.6618 %
||T1||/||T2|| : 1.9596
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 | | 0.869257 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.118471 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.254265 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.209567 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.158128 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.115088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.178144
Printed all double excitations greater than 0.090910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9210 %
Double Excitation Contribution : 5.0790 %
||T1||/||T2|| : 4.3231
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 | | 0.972349 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.063602 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.045529 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.087756 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.055170 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.094690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7567 %
Double Excitation Contribution : 11.2433 %
||T1||/||T2|| : 2.8097
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 | | -0.897791 |
| 6 5 | 1 2 | 46 | | 0.251488 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.134929 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.118444 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.113223 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.097861 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.089039 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.085563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.188422
Printed all double excitations greater than 0.067062
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3923129725 10.6753790254
2 0.6380776273 17.3629754735
3 0.7254974285 19.7417892699
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.898781402286360
@@ 2 2 -108.653016747446870
@@ 2 3 -108.565596946305021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4465 %
Double Excitation Contribution (+/-): 1.1483 % / 3.4053 %
||T1||/||T2|| : 4.5783
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 | | 0.965186 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.060813 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.075502 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.073874 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.094546 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.054099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4516 %
Double Excitation Contribution (+/-): 0.4909 % / 1.0575 %
||T1||/||T2|| : 7.9738
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 | | 0.979320 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.037706 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.041079 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | 0.025306 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | -0.025602 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.037710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5924 %
Double Excitation Contribution (+/-): 1.4847 % / 3.9229 %
||T1||/||T2|| : 4.1824
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 | | -0.934708 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.113519 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.081540 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.084007 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.056415 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.047632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194517
Printed all double excitations greater than 0.046509
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548210066 12.3763091576
2 0.6605464943 17.9743844440
3 0.7405726888 20.1520079696
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.836273368183782
@@ 3 2 -108.630547880529690
@@ 3 3 -108.550521686019025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3385 %
Double Excitation Contribution : 20.6615 %
||T1||/||T2|| : 1.9596
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 | | 0.869258 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.158131 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.209566 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.254252 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.118475 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.115094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.178144
Printed all double excitations greater than 0.090910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9211 %
Double Excitation Contribution : 5.0789 %
||T1||/||T2|| : 4.3231
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 | | 0.972349 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.045527 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.063601 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.055167 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.087759 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.094693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7570 %
Double Excitation Contribution : 11.2430 %
||T1||/||T2|| : 2.8097
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 | | -0.897791 |
| 7 5 | 1 2 | 46 | | 0.251494 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.118447 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.134915 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.097862 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.113225 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.085562 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.089038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.188422
Printed all double excitations greater than 0.067061
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3923137334 10.6753997300
2 0.6380773182 17.3629670608
3 0.7254946227 19.7417129209
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.898780641408365
@@ 3 2 -108.653017056607425
@@ 3 3 -108.565599752081056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4465 %
Double Excitation Contribution (+/-): 1.1482 % / 3.4052 %
||T1||/||T2|| : 4.5784
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 | | 0.965186 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.094542 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.075501 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.060817 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.054100 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.073870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4515 %
Double Excitation Contribution (+/-): 0.4909 % / 1.0575 %
||T1||/||T2|| : 7.9737
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 | | 0.979319 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | 0.025305 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | -0.025601 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.041081 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.037712 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.037708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5916 %
Double Excitation Contribution (+/-): 1.4850 % / 3.9234 %
||T1||/||T2|| : 4.1821
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 | | 0.934706 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.083995 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.113540 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | 0.047633 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.056416 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.081554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194516
Printed all double excitations greater than 0.046512
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7260281129 19.7562299287
2 0.7345551400 19.9882621378
3 0.9031232783 24.5752345148
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.565066261845885
@@ 4 2 -108.556539234800496
@@ 4 3 -108.387971096491469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1018 %
Double Excitation Contribution : 34.8982 %
||T1||/||T2|| : 1.3658
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 | | -0.563332 |
| 3 2 | 1 1 | 10 | | -0.563335 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.290170 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.249759 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.290168 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.249757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.161371
Printed all double excitations greater than 0.118149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6402 %
Double Excitation Contribution : 33.3598 %
||T1||/||T2|| : 1.4134
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 | | -0.570171 |
| 3 2 | 1 1 | 10 | | 0.570188 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.264726 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.264725 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.264717 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.264718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.163267
Printed all double excitations greater than 0.115516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0163 %
Double Excitation Contribution : 99.9837 %
||T1||/||T2|| : 0.0128
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 | | -0.009015 |
| 3 2 | 5 1 | 14 | | 0.009016 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499963 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499950 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499954 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002550
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7283408193 19.8191618697
2 0.7336047692 19.9624012317
3 0.9035536148 24.5869445658
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.562753555497139
@@ 4 2 -108.557489605639631
@@ 4 3 -108.387540760025445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3129 %
Double Excitation Contribution (+/-): 0.6343 % / 9.0528 %
||T1||/||T2|| : 3.0534
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 | | 0.664303 |
| 3 2 | 1 1 | 10 | | 0.664383 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.147813 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.123690 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.147791 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.123675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.190066
Printed all double excitations greater than 0.062248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1540 %
Double Excitation Contribution (+/-): 0.6444 % / 11.2017 %
||T1||/||T2|| : 2.7279
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 | | -0.655823 |
| 3 2 | 1 1 | 10 | | 0.655746 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.176036 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.126740 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.176053 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.126754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.187781
Printed all double excitations greater than 0.068836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0243 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9756 %
||T1||/||T2|| : 0.0156
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 | | 0.004019 |
| 2 3 | 2 1 | 18 | | 0.004979 |
| 2 3 | 5 1 | 21 | | 0.008222 |
| 3 2 | 1 1 | 10 | | 0.004030 |
| 3 2 | 2 1 | 11 | | 0.004991 |
| 3 2 | 5 1 | 14 | | 0.008222 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.454128 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.542110 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.453947 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.541823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003119
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
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 0.2739977888 7.4558591048
2 0.3554445097 9.6721371200
3 0.5233706636 14.2416402125
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.017096585954476
@@ 5 2 -108.935649865048319
@@ 5 3 -108.767723711156265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9090 %
Double Excitation Contribution : 3.0910 %
||T1||/||T2|| : 5.5993
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 | | 0.692191 |
| 7 3 | 1 1 | 51 | | -0.692191 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.041234 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.041234 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.046174 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.046174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9484 %
Double Excitation Contribution : 4.0516 %
||T1||/||T2|| : 4.8664
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 | | 0.622591 |
| 6 2 | 1 1 | 43 | | -0.518414 |
| 7 3 | 1 1 | 51 | | -0.518414 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.055449 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.064922 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.064922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3050 %
Double Excitation Contribution : 6.6950 %
||T1||/||T2|| : 3.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.216512 |
| 5 1 | 1 3 | 29 | | 0.818412 |
| 6 2 | 1 1 | 43 | | 0.289661 |
| 7 3 | 1 1 | 51 | | 0.289661 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.095288 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.060434 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.108073 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.108073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051749
*******************************************************************************
--------------------------
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 0.1539963868 4.1904548473
2 0.2014697544 5.4822708935
3 0.3692073531 10.0466431374
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.137097988024564
@@ 5 2 -109.089624620398922
@@ 5 3 -108.921887021729802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3090 %
Double Excitation Contribution (+/-): 0.2420 % / 0.4490 %
||T1||/||T2|| : 11.9879
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 | | 0.693079 |
| 7 3 | 1 1 | 51 | | 0.693079 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.017366 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.017366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2707 %
Double Excitation Contribution (+/-): 0.1829 % / 0.5464 %
||T1||/||T2|| : 11.6668
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 | | -0.697636 |
| 7 3 | 1 1 | 51 | | 0.697636 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.017139 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.017924 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.017139 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.017924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5074 %
Double Excitation Contribution (+/-): 0.4930 % / 0.9997 %
||T1||/||T2|| : 8.1239
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 | | 0.959926 |
| 5 1 | 2 3 | 30 | | -0.206931 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044697 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044697 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036700 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024434
*******************************************************************************
--------------------------
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 0.2373541264 6.4587343271
2 0.4488002159 12.2124751070
3 0.6924728682 18.8431452723
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.053740248399976
@@ 6 2 -108.842294158943005
@@ 6 3 -108.598621506565109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7369 %
Double Excitation Contribution : 6.2631 %
||T1||/||T2|| : 3.8686
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 | | 0.958048 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.084162 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.128310 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193636
Printed all double excitations greater than 0.050053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1961 %
Double Excitation Contribution : 2.8039 %
||T1||/||T2|| : 5.8877
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 | | 0.963515 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.034389 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1403 %
Double Excitation Contribution : 18.8597 %
||T1||/||T2|| : 2.0742
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 | | -0.842812 |
| 6 1 | 1 3 | 17 | | 0.190767 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.093977 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.287640 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.199744 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.091027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.180156
Printed all double excitations greater than 0.086856
*******************************************************************************
--------------------------
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 0.2021590537 5.5010276823
2 0.4032378838 10.9726609829
3 0.6768520018 18.4180798740
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.088935321072526
@@ 6 2 -108.887856491036459
@@ 6 3 -108.614242373002085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2714 %
Double Excitation Contribution (+/-): 0.5404 % / 1.1882 %
||T1||/||T2|| : 7.5398
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 | | 0.978525 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.031738 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.028371 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041071 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052293 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.027680 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2199 %
Double Excitation Contribution (+/-): 0.1850 % / 0.5950 %
||T1||/||T2|| : 11.2781
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 | | 0.964478 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008454 |
| 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.003700 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008496 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.005017 |
| 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.004546 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008496 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015168 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004160 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005916 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012286 |
| 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.004456 |
| 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.006504 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.006750 |
| 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.004125 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006043 |
| 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003698 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003831 |
| 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.005067 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.009528 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007908 |
| 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.007399 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004425 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016979 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.003859 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004944 |
| 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.005105 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004597 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004017 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007367 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.010586 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.005218 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.005142 |
| 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | 0.003767 |
| 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.003909 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004613 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004862 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005016 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006508 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008414 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | 0.003544 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.006119 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.012117 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.009941 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.009578 |
| 1 1 5 2 | 12 6 1 1 | 70 27 | (-) 2254 | -0.003727 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005077 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | 0.003936 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.006690 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.005642 |
| 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.003563 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.011602 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.013612 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.009744 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.010897 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.009632 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.009568 |
| 1 1 5 2 | 3 11 2 1 | 74 32 | (+) 2678 | -0.003558 |
| 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | -0.005187 |
| 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | -0.003545 |
| 7 6 3 5 | 4 3 1 2 | 54 48 | (-) 4002 | -0.003703 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.012274 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.003554 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | -0.004726 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | -0.004965 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009154 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.006097 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.005662 |
| 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003589 |
| 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.003771 |
| 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004725 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004943 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004377 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004831 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.004955 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005069 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003775 |
| 5 1 2 1 | 12 10 1 3 | 36 36 | (-) 6413 | 0.003558 |
| 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.004056 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.005337 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005005 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005272 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.003679 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.004557 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (-) 6469 | 0.003942 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006972 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.008747 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004553 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011169 |
| 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.009919 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.007236 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.006168 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.003833 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008014 |
| 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | 0.003570 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005836 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.007190 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004582 |
| 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.003925 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008698 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006047 |
| 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.005007 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006047 |
| 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.003597 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004319 |
| 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.003617 |
| 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.004618 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005069 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003775 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005278 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.006152 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007623 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.004880 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.007756 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005066 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004019 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006622 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004133 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005488 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.010328 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.003654 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004874 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.006066 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003935 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.003563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.003533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2775 %
Double Excitation Contribution (+/-): 0.6596 % / 3.0629 %
||T1||/||T2|| : 5.0856
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 | | 0.943539 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.054490 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.055027 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.104148 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.053994 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.045935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038588
*******************************************************************************
--------------------------
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 0.2373541264 6.4587343271
2 0.4488002159 12.2124751070
3 0.6924728682 18.8431452723
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.053740248399976
@@ 7 2 -108.842294158943005
@@ 7 3 -108.598621506565095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7369 %
Double Excitation Contribution : 6.2631 %
||T1||/||T2|| : 3.8686
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 | | 0.958048 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.084162 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106898 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.128310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193636
Printed all double excitations greater than 0.050053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1961 %
Double Excitation Contribution : 2.8039 %
||T1||/||T2|| : 5.8877
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 | | 0.963515 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.034389 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1403 %
Double Excitation Contribution : 18.8597 %
||T1||/||T2|| : 2.0742
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 | | -0.842812 |
| 7 1 | 1 3 | 17 | | 0.190767 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.093977 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.199744 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.287640 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.091027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.180156
Printed all double excitations greater than 0.086856
*******************************************************************************
--------------------------
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 0.2021590537 5.5010276823
2 0.4032378838 10.9726609829
3 0.6768520018 18.4180798740
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.088935321072526
@@ 7 2 -108.887856491036459
@@ 7 3 -108.614242373002071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2714 %
Double Excitation Contribution (+/-): 0.5404 % / 1.1882 %
||T1||/||T2|| : 7.5398
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 | | 0.978525 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.031738 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.028371 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041110 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052293 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041071 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.027680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2199 %
Double Excitation Contribution (+/-): 0.1850 % / 0.5950 %
||T1||/||T2|| : 11.2781
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 | | 0.964478 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008454 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008496 |
| 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.003700 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008496 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.005017 |
| 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.004546 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015168 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004160 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007908 |
| 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.007399 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005916 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012286 |
| 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.004456 |
| 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.006504 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.006750 |
| 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.004125 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006043 |
| 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003698 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003831 |
| 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.005067 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.009528 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004425 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.006066 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.010586 |
| 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.005142 |
| 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | 0.003767 |
| 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.003909 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004862 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016979 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.003859 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004944 |
| 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.005105 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004017 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007367 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004597 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005016 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | 0.003936 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.005642 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.013612 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.010897 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.009568 |
| 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | -0.005187 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006508 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.003563 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | 0.003544 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.006119 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.012117 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.009941 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.009578 |
| 1 1 5 3 | 6 8 2 1 | 77 32 | (-) 2681 | -0.003727 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008414 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005077 |
| 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | -0.003545 |
| 7 7 3 5 | 7 3 1 2 | 57 48 | (-) 4005 | -0.003703 |
| 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.003617 |
| 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.004618 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005069 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003775 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005278 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.012274 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004377 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004943 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004553 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006047 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011169 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004831 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.004955 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005069 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003775 |
| 7 2 1 2 | 4 2 1 1 | 4 41 | (-) 8251 | 0.003558 |
| 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.004056 |
| 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.009919 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.007236 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.006168 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005005 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005272 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.003679 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.004557 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (-) 8307 | 0.003942 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006972 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.003833 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008014 |
| 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | 0.003570 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.006152 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.007190 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006047 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.003554 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | -0.004726 |
| 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.003771 |
| 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004725 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | -0.004965 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009154 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005836 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.005337 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.006097 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.005662 |
| 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003589 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007623 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.008747 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008698 |
| 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.005007 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004582 |
| 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.003925 |
| 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.003597 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004319 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003935 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006622 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004133 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004019 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.010328 |
| 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.005218 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005488 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.006690 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.003654 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004874 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004613 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.003563 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.004880 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.011602 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.009744 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.009632 |
| 4 1 5 2 | 2 9 2 1 | 30 30 | (+) 11431 | 0.003558 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005066 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.007756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.003533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2775 %
Double Excitation Contribution (+/-): 0.6596 % / 3.0629 %
||T1||/||T2|| : 5.0856
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 | | 0.943539 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.054490 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.053994 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.104148 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.055027 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.045935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038588
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 18
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 0.2441393734 6.6433702894
2 0.2739979558 7.4558636472
3 0.8766030082 23.8535812557
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.046955001429453
@@ 8 2 -109.017096419022408
@@ 8 3 -108.414491366596408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4519 %
Double Excitation Contribution : 2.5481 %
||T1||/||T2|| : 6.1842
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 | | -0.693111 |
| 7 2 | 1 1 | 10 | | 0.693114 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.037601 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.034394 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.034392 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.037603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9091 %
Double Excitation Contribution : 3.0909 %
||T1||/||T2|| : 5.5994
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 | | 0.692193 |
| 7 2 | 1 1 | 10 | | 0.692189 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.039610 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.039607 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046171 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1192 %
Double Excitation Contribution : 8.8808 %
||T1||/||T2|| : 3.2032
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 | | 0.669930 |
| 7 2 | 2 1 | 11 | | 0.670013 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.095444 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.111526 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.111533 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.095433 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.062681 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.062686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190913
Printed all double excitations greater than 0.059601
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 18
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 0.2014685787 5.4822389015
2 0.2406739202 6.5490705124
3 0.8722694236 23.7356584214
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.089625796085329
@@ 8 2 -109.050420454573384
@@ 8 3 -108.418824951147073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2706 %
Double Excitation Contribution (+/-): 0.1829 % / 0.5465 %
||T1||/||T2|| : 11.6665
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 | | 0.697634 |
| 7 2 | 1 1 | 10 | | 0.697638 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.019005 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.019005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0434 %
Double Excitation Contribution (+/-): 0.2188 % / 0.7378 %
||T1||/||T2|| : 10.1754
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 | | 0.698629 |
| 7 2 | 1 1 | 10 | | -0.698623 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.021965 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.021962 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.022891 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.022891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6364 %
Double Excitation Contribution (+/-): 0.4825 % / 1.8810 %
||T1||/||T2|| : 6.4272
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 | | 0.691223 |
| 7 2 | 2 1 | 11 | | 0.691235 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.042296 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.050387 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.050390 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.042295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030748
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 : -109.2910943747935875
Iter. 1: Coupled cluster CCSD energy : -109.0151598685817333
Iter. 2: Coupled cluster CCSD energy : -109.1268179679971553
Iter. 3: Coupled cluster CCSD energy : -109.1326740326143181
Iter. 4: Coupled cluster CCSD energy : -109.1405176032172903
Iter. 5: Coupled cluster CCSD energy : -109.1433089079143883
Iter. 6: Coupled cluster CCSD energy : -109.1441186644393611
Iter. 7: Coupled cluster CCSD energy : -109.1443589299128547
Iter. 8: Coupled cluster CCSD energy : -109.1444424855860689
Iter. 9: Coupled cluster CCSD energy : -109.1444439309499330
Iter. 10: Coupled cluster CCSD energy : -109.1444421547872139
Iter. 11: Coupled cluster CCSD energy : -109.1444428957244810
Iter. 12: Coupled cluster CCSD energy : -109.1444419373962660
Iter. 13: Coupled cluster CCSD energy : -109.1444423683593357
Iter. 14: Coupled cluster CCSD energy : -109.1444422422006397
Iter. 15: Coupled cluster CCSD energy : -109.1444422342562888
CCSD energy converged to within 0.10D-07 is -109.144442234256
Final 2-norm of the CC vector function: 1.45289925D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.2910943748
Total CCSD energy: -109.1444422343
+--------------------------------------------+
! 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 0.2858345848 7.7779547062
2 0.3477214293 9.4619814114
3 0.4218736615 11.4797662910
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.858607649503597
@@ 1 2 -108.796720804931482
@@ 1 3 -108.722568572762498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9585 %
Double Excitation Contribution : 99.0415 %
||T1||/||T2|| : 0.0984
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 | | 0.060352 |
| 2 2 | 2 1 | 41 | | -0.022518 |
| 3 3 | 1 1 | 47 | | 0.060352 |
| 3 3 | 2 1 | 48 | | -0.022518 |
| 5 5 | 1 2 | 68 | | -0.028365 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394617 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394617 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.751943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.019580
Printed all double excitations greater than 0.199039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | -0.011291 |
| 3 3 | 5 1 | 51 | | -0.011291 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283159 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566318 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283160 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283159 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566318 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.003194
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6014 %
Double Excitation Contribution : 93.3986 %
||T1||/||T2|| : 0.2659
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 | | -0.169767 |
| 2 2 | 2 1 | 41 | | 0.059804 |
| 3 3 | 1 1 | 47 | | 0.169767 |
| 3 3 | 2 1 | 48 | | -0.059805 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.603934 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.603934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8912
Printed all single excitations greater than 0.051387
Printed all double excitations greater than 0.193286
--------------------------
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 0.4760012006 12.9526515552
2 0.5149615818 14.0128174545
3 0.5809988048 15.8097817034
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.668441033609824
@@ 1 2 -108.629480652500092
@@ 1 3 -108.563443429437797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7739 %
Double Excitation Contribution (+/-): 72.1032 % / 19.1229 %
||T1||/||T2|| : 0.3101
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 | | 0.115336 |
| 3 3 | 1 1 | 47 | | 0.115336 |
| 5 5 | 1 2 | 68 | | 0.229503 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221714 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.279759 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221714 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.279759 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.776756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.059242
Printed all double excitations greater than 0.191025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8886 %
Double Excitation Contribution (+/-): 1.1114 % / 72.0000 %
||T1||/||T2|| : 0.6064
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 | | 0.502788 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.571664 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.571664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.103708
Printed all double excitations greater than 0.171010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3470 %
Double Excitation Contribution (+/-): 0.7684 % / 5.8846 %
||T1||/||T2|| : 3.7458
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 | | 0.419571 |
| 5 5 | 1 2 | 68 | | 0.830173 |
| 5 5 | 2 2 | 69 | | -0.216830 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.055714 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.079023 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.055714 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.079023 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.067725 |
| 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.054638 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.104496 |
| 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.054638 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.104496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193232
Printed all double excitations greater than 0.051587
*******************************************************************************
--------------------------
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 0.3739184768 10.1748393367
2 0.4322234749 11.7613990396
3 0.4767406424 12.9727727890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.770523757408810
@@ 2 2 -108.712218759372149
@@ 2 3 -108.667701591849976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4986 %
Double Excitation Contribution : 72.5014 %
||T1||/||T2|| : 0.6159
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 | | 0.509452 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.640393 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.185589 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.477321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.104878
Printed all double excitations greater than 0.170296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0451 %
Double Excitation Contribution : 99.9549 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.011479 |
| 1 2 | 8 1 | 29 | | 0.006444 |
| 2 1 | 5 3 | 19 | | 0.009798 |
| 4 3 | 1 1 | 35 | | 0.011486 |
| 4 3 | 2 1 | 36 | | 0.006444 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.483732 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.483759 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.483753 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.483745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004246
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8653 %
Double Excitation Contribution : 78.1347 %
||T1||/||T2|| : 0.5290
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 | | 0.458117 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.702891 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.410054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.093521
Printed all double excitations greater than 0.176788
*******************************************************************************
--------------------------
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
1 3.72039660D-01 2.95837235D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.72039660D-01-2.95837235D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37203966
2 0.37203966
3 0.45944801
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00295837
2 -0.00295837
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3541671567 9.6373785767
2 0.3683425534 10.0231107421
3 0.4243714707 11.5477351362
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.790275077513130
@@ 2 2 -108.776099680831038
@@ 2 3 -108.720070763583095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0661 %
Double Excitation Contribution (+/-): 7.3309 % / 89.6030 %
||T1||/||T2|| : 0.1779
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 | | 0.125988 |
| 2 1 | 2 3 | 16 | | -0.047275 |
| 6 5 | 1 2 | 46 | | -0.102054 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.608265 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.260633 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.674493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.035020
Printed all double excitations greater than 0.196910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4682 %
Double Excitation Contribution (+/-): 2.8417 % / 10.6901 %
||T1||/||T2|| : 2.5279
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 | | 0.917378 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.197439 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.161893 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.218957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.185977
Printed all double excitations greater than 0.073571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0857 %
Double Excitation Contribution (+/-): 24.6481 % / 25.2662 %
||T1||/||T2|| : 1.0017
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 | | 0.696860 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.486007 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.376136 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.275045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.141542
Printed all double excitations greater than 0.141300
*******************************************************************************
--------------------------
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 0.3739185015 10.1748400087
2 0.4322234955 11.7613995993
3 0.4767406895 12.9727740694
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.770523732711737
@@ 3 2 -108.712218738804353
@@ 3 3 -108.667701544797737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4986 %
Double Excitation Contribution : 72.5014 %
||T1||/||T2|| : 0.6159
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 | | 0.509452 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.185589 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.640393 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.477320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.104878
Printed all double excitations greater than 0.170296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0451 %
Double Excitation Contribution : 99.9549 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.011481 |
| 1 3 | 8 1 | 32 | | -0.006444 |
| 3 1 | 5 3 | 19 | | 0.009798 |
| 4 2 | 1 1 | 22 | | 0.011484 |
| 4 2 | 2 1 | 23 | | 0.006444 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.483753 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.483740 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.483744 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.483751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004246
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8652 %
Double Excitation Contribution : 78.1348 %
||T1||/||T2|| : 0.5290
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 | | 0.458116 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.410054 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.702892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.093520
Printed all double excitations greater than 0.176788
*******************************************************************************
--------------------------
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
1 3.72029617D-01 2.95861706D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.72029617D-01-2.95861706D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37202962
2 0.37202962
3 0.45945341
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00295862
2 -0.00295862
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3541671580 9.6373786117
2 0.3683425524 10.0231107154
3 0.4243714710 11.5477351441
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.790275076228099
@@ 3 2 -108.776099681813506
@@ 3 3 -108.720070763294942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0661 %
Double Excitation Contribution (+/-): 7.3309 % / 89.6031 %
||T1||/||T2|| : 0.1778
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 | | -0.125988 |
| 3 1 | 2 3 | 16 | | 0.047275 |
| 7 5 | 1 2 | 46 | | 0.102054 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.608249 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.260633 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.674509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.035020
Printed all double excitations greater than 0.196910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4682 %
Double Excitation Contribution (+/-): 2.8417 % / 10.6901 %
||T1||/||T2|| : 2.5279
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 | | 0.917378 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.218961 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.197434 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.161893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.185977
Printed all double excitations greater than 0.073571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0857 %
Double Excitation Contribution (+/-): 24.6481 % / 25.2662 %
||T1||/||T2|| : 1.0017
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 | | 0.696860 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.376166 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.486007 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.275016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.141542
Printed all double excitations greater than 0.141300
*******************************************************************************
--------------------------
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 0.3477212554 9.4619766779
2 0.4218747116 11.4797948671
3 0.4259274616 11.5900758027
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.796720978882632
@@ 4 2 -108.722567522607676
@@ 4 3 -108.718514772674538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution : 99.9807 %
||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 | | -0.009826 |
| 3 2 | 5 1 | 14 | | 0.009826 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492702 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492702 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492702 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.002779
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6789 %
Double Excitation Contribution : 96.3211 %
||T1||/||T2|| : 0.1954
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 | | -0.126734 |
| 2 3 | 2 1 | 18 | | 0.044644 |
| 3 2 | 1 1 | 10 | | -0.126734 |
| 3 2 | 2 1 | 11 | | 0.044644 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.534642 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.366992 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.534642 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.366992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.038361
Printed all double excitations greater than 0.196287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0317 %
Double Excitation Contribution : 99.9683 %
||T1||/||T2|| : 0.0178
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 | | -0.009969 |
| 2 3 | 2 1 | 18 | | 0.004102 |
| 2 3 | 5 1 | 21 | | 0.005674 |
| 3 2 | 1 1 | 10 | | -0.009969 |
| 3 2 | 2 1 | 11 | | 0.004102 |
| 3 2 | 5 1 | 14 | | 0.005674 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.394670 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.572559 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.394670 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.572559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.003562
Printed all double excitations greater than 0.199968
*******************************************************************************
--------------------------
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 0.2844024073 7.7389831766
2 0.3444787189 9.3737427724
3 0.4438927499 12.0789361649
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.860039826906871
@@ 4 2 -108.799963515347216
@@ 4 3 -108.700549484381455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2087 %
Double Excitation Contribution (+/-): 0.0680 % / 99.7233 %
||T1||/||T2|| : 0.0457
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 | | 0.029301 |
| 2 3 | 5 1 | 21 | | 0.009601 |
| 3 2 | 1 1 | 10 | | 0.029300 |
| 3 2 | 5 1 | 14 | | 0.009601 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.490938 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.486543 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.490938 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.486543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009136
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7542 %
Double Excitation Contribution (+/-): 0.1563 % / 99.0895 %
||T1||/||T2|| : 0.0872
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 | | -0.058753 |
| 3 2 | 1 1 | 10 | | 0.058753 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.495925 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.479791 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.495925 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.479791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.017369
Printed all double excitations greater than 0.199244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5176 %
Double Excitation Contribution (+/-): 8.3478 % / 83.1346 %
||T1||/||T2|| : 0.3051
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 | | 0.192090 |
| 2 3 | 2 1 | 18 | | -0.070758 |
| 3 2 | 1 1 | 10 | | -0.192090 |
| 3 2 | 2 1 | 11 | | 0.070757 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.278720 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.401224 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.415589 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.401224 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.415589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9104
Printed all single excitations greater than 0.058370
Printed all double excitations greater than 0.191293
*******************************************************************************
--------------------------
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 0.1925773223 5.2402955085
2 0.3084643939 8.3937431362
3 0.5791934483 15.7606554548
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.951864911909198
@@ 5 2 -108.835977840404325
@@ 5 3 -108.565248785912189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1620 %
Double Excitation Contribution : 4.8380 %
||T1||/||T2|| : 4.4350
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 | | 0.684795 |
| 7 3 | 1 1 | 51 | | -0.684795 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.079391 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.047286 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.079391 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.047286 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.060294 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4306 %
Double Excitation Contribution : 4.5694 %
||T1||/||T2|| : 4.5700
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 | | 0.662129 |
| 6 2 | 1 1 | 43 | | -0.485631 |
| 7 3 | 1 1 | 51 | | -0.485631 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.057916 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.044926 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.047572 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.044926 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.047572 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.047501 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.047501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8717 %
Double Excitation Contribution : 7.1283 %
||T1||/||T2|| : 3.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.240891 |
| 5 1 | 1 3 | 29 | | 0.687645 |
| 5 1 | 2 3 | 30 | | 0.300411 |
| 6 2 | 1 1 | 43 | | 0.352884 |
| 7 3 | 1 1 | 51 | | 0.352884 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.083499 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080979 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080979 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.076598 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.076598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192740
Printed all double excitations greater than 0.053398
*******************************************************************************
--------------------------
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 0.0443455411 1.2067035582
2 0.1142706516 3.1094626058
3 0.3185344991 8.6677646400
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.100096693107602
@@ 5 2 -109.030171582614074
@@ 5 3 -108.825907735124019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4273 %
Double Excitation Contribution (+/-): 0.1633 % / 0.4094 %
||T1||/||T2|| : 13.1767
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 | | 0.693053 |
| 7 3 | 1 1 | 51 | | 0.693053 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005589 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007358 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006205 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006302 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003896 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007358 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006205 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006302 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003896 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005589 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005297 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004106 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003055 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005044 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003660 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003475 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007215 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003110 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004586 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004514 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003660 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003110 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003475 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004586 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004514 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003688 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009515 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005297 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008867 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003858 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003041 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003132 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008047 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003489 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.007215 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004106 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003055 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005044 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004407 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004407 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003031 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003031 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003619 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011651 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005390 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004106 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011651 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004106 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004501 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005080 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003764 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003093 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003623 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007866 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003492 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003336 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004501 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005916 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006900 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005029 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003679 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003152 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004275 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012838 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003438 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012090 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003431 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003152 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007958 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004275 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004399 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003403 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012090 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011651 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004106 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003619 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011651 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005390 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004106 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005080 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003764 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003093 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003623 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007866 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004501 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003492 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003336 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004501 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003152 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012090 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005916 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006900 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005029 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003679 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003152 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007958 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012090 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003431 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004275 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004275 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012838 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003438 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004399 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003403 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009515 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008047 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003489 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008867 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003858 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003041 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003688 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3152 %
Double Excitation Contribution (+/-): 0.0879 % / 0.5969 %
||T1||/||T2|| : 12.0426
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 | | -0.697573 |
| 7 3 | 1 1 | 51 | | 0.697573 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.020892 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.020892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.1787 % / 0.9126 %
||T1||/||T2|| : 9.5201
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 | | 0.952379 |
| 5 1 | 2 3 | 30 | | -0.237240 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.032739 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.032739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
*******************************************************************************
--------------------------
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 0.1924778779 5.2375894879
2 0.3699807667 10.0676887939
3 0.5958113097 16.2128504659
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.951964356338181
@@ 6 2 -108.774461467522713
@@ 6 3 -108.548630924520069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5788 %
Double Excitation Contribution : 5.4212 %
||T1||/||T2|| : 4.1769
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 | | 0.964226 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065631 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.118688 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.068300 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9583 %
Double Excitation Contribution : 4.0417 %
||T1||/||T2|| : 4.8726
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 | | 0.951744 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.042557 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.056736 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.046296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2212 %
Double Excitation Contribution : 45.7788 %
||T1||/||T2|| : 1.0883
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 | | -0.706248 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.494851 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181133 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.327869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.147270
Printed all double excitations greater than 0.135320
*******************************************************************************
--------------------------
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 0.1482077320 4.0329375378
2 0.3214505827 8.7471153094
3 0.6052772097 16.4704307076
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.996234502276721
@@ 6 2 -108.822991651591749
@@ 6 3 -108.539165024520742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8120 %
Double Excitation Contribution (+/-): 0.1665 % / 1.0216 %
||T1||/||T2|| : 9.1199
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 | | 0.981755 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028371 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040677 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.028159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1163 % / 0.8041 %
||T1||/||T2|| : 10.3749
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 | | 0.959401 |
| 5 2 | 2 1 | 26 | | -0.211057 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020160 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4836 %
Double Excitation Contribution (+/-): 0.5348 % / 14.9816 %
||T1||/||T2|| : 2.3334
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 | | 0.896723 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.128336 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.128823 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.288570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.183830
Printed all double excitations greater than 0.078782
*******************************************************************************
--------------------------
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 0.1924778779 5.2375894879
2 0.3699807667 10.0676887939
3 0.5958113097 16.2128504659
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.951964356338181
@@ 7 2 -108.774461467522698
@@ 7 3 -108.548630924520069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5788 %
Double Excitation Contribution : 5.4212 %
||T1||/||T2|| : 4.1769
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 | | 0.964226 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065631 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.068300 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.118688 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9583 %
Double Excitation Contribution : 4.0417 %
||T1||/||T2|| : 4.8726
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 | | 0.951744 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.042557 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.056736 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.046296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2212 %
Double Excitation Contribution : 45.7788 %
||T1||/||T2|| : 1.0883
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 | | -0.706248 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181133 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.494851 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.327869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.147270
Printed all double excitations greater than 0.135320
*******************************************************************************
--------------------------
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 0.1482077320 4.0329375378
2 0.3214505827 8.7471153094
3 0.6052772097 16.4704307076
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.996234502276721
@@ 7 2 -108.822991651591735
@@ 7 3 -108.539165024520742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8120 %
Double Excitation Contribution (+/-): 0.1665 % / 1.0216 %
||T1||/||T2|| : 9.1199
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 | | 0.981755 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040677 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028371 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.028159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1163 % / 0.8041 %
||T1||/||T2|| : 10.3749
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 | | 0.959401 |
| 5 3 | 2 1 | 29 | | -0.211057 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020160 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4836 %
Double Excitation Contribution (+/-): 0.5348 % / 14.9816 %
||T1||/||T2|| : 2.3334
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 | | 0.896723 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.128823 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.128336 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.288570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.183830
Printed all double excitations greater than 0.078782
*******************************************************************************
--------------------------
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 0.1694503198 4.6109777578
2 0.1925773664 5.2402967068
3 0.8150530771 22.1787224313
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.974991914411660
@@ 8 2 -108.951864867872445
@@ 8 3 -108.329389157200936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7014 %
Double Excitation Contribution : 3.2986 %
||T1||/||T2|| : 5.4144
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 | | -0.689790 |
| 7 2 | 1 1 | 10 | | 0.689790 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.040145 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.040145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1620 %
Double Excitation Contribution : 4.8380 %
||T1||/||T2|| : 4.4351
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 | | 0.684795 |
| 7 2 | 1 1 | 10 | | 0.684795 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.046072 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.046072 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.060293 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.060293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1703 %
Double Excitation Contribution : 20.8297 %
||T1||/||T2|| : 1.9496
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 | | 0.622934 |
| 7 2 | 2 1 | 11 | | 0.622969 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.126719 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.132680 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.132685 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.126712 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.157335 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.118583 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.157329 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.118579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.177955
Printed all double excitations greater than 0.091279
*******************************************************************************
--------------------------
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 0.1142704514 3.1094571579
2 0.1537436582 4.1835777543
3 0.7308548333 19.8875716713
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.030171782820943
@@ 8 2 -108.990698576012690
@@ 8 3 -108.413587400932983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3152 %
Double Excitation Contribution (+/-): 0.0879 % / 0.5969 %
||T1||/||T2|| : 12.0425
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 | | 0.697572 |
| 7 2 | 1 1 | 10 | | 0.697572 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.016635 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.016635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.1031 % / 1.0037 %
||T1||/||T2|| : 9.4523
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 | | 0.697483 |
| 7 2 | 1 1 | 10 | | -0.697483 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022109 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.022109 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029894 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4875 %
Double Excitation Contribution (+/-): 0.7078 % / 95.8048 %
||T1||/||T2|| : 0.1901
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 | | 0.058465 |
| 6 3 | 2 1 | 19 | | -0.052245 |
| 7 2 | 2 1 | 11 | | -0.052247 |
| 8 1 | 1 3 | 7 | | -0.156673 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.670327 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.670325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.037349
Printed all double excitations greater than 0.196482
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 : -109.1444422342562888
Iter. 1: Coupled cluster CC3 energy : -109.2146871497821650
Iter. 2: Coupled cluster CC3 energy : -109.1930929597523630
Iter. 3: Coupled cluster CC3 energy : -109.1954028220182238
Iter. 4: Coupled cluster CC3 energy : -109.1967136167189807
Iter. 5: Coupled cluster CC3 energy : -109.1973215357404285
Iter. 6: Coupled cluster CC3 energy : -109.1976906457322087
Iter. 7: Coupled cluster CC3 energy : -109.1978615655137759
Iter. 8: Coupled cluster CC3 energy : -109.1978798487402003
Iter. 9: Coupled cluster CC3 energy : -109.1978838737641979
Iter. 10: Coupled cluster CC3 energy : -109.1978822463767784
Iter. 11: Coupled cluster CC3 energy : -109.1978837380940917
Iter. 12: Coupled cluster CC3 energy : -109.1978839305961060
Iter. 13: Coupled cluster CC3 energy : -109.1978842908219036
Iter. 14: Coupled cluster CC3 energy : -109.1978844584937036
Iter. 15: Coupled cluster CC3 energy : -109.1978845262637776
Iter. 16: Coupled cluster CC3 energy : -109.1978845478738549
Iter. 17: Coupled cluster CC3 energy : -109.1978845492845238
CC3 energy converged to within 0.10D-07 is -109.197884549285
Final 2-norm of the CC vector function: 1.16407030D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.1444422343
Total CC3 energy: -109.1978845493
+--------------------------------------------+
! 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= 0.421874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2131143395 5.7991361718
2 0.2855288001 7.7696338822
3 0.3436530531 9.3512752637
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.984770209822599
@@ 1 2 -108.912355749197800
@@ 1 3 -108.854231496152778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6805 %
Double Excitation Contribution : 99.3195 %
||T1||/||T2|| : 0.0828
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 | | 0.051529 |
| 2 2 | 2 1 | 41 | | -0.019777 |
| 3 3 | 1 1 | 47 | | 0.051529 |
| 3 3 | 2 1 | 48 | | -0.019777 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.393909 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200456 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.393909 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.016499
Printed all double excitations greater than 0.199318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0243 %
Double Excitation Contribution : 99.9757 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | -0.011026 |
| 3 3 | 5 1 | 51 | | -0.011026 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.282883 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.565778 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.282883 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.282888 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.565785 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.282888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.003119
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6524 %
Double Excitation Contribution : 99.3476 %
||T1||/||T2|| : 0.0810
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 | | -0.050597 |
| 2 2 | 2 1 | 41 | | 0.021511 |
| 3 3 | 1 1 | 47 | | 0.050597 |
| 3 3 | 2 1 | 48 | | -0.021511 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.363088 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363089 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.530635 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.530634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.016154
Printed all double excitations greater than 0.199347
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= 0.343653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215771 5.871420
2 0.287919 7.834664
3 0.346924 9.440296
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= 0.346924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215646 5.868019
2 0.287821 7.832019
3 0.346795 9.436762
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= 0.346795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215650 5.868133
2 0.287825 7.832124
3 0.346798 9.436848
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.851086740097955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6935 %
Double Excitation Contribution : 99.3065 %
||T1||/||T2|| : 0.0836
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 | | 0.052041 |
| 2 2 | 2 1 | 41 | | -0.019920 |
| 3 3 | 1 1 | 47 | | 0.052041 |
| 3 3 | 2 1 | 48 | | -0.019920 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394068 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200400 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394068 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.016655
Printed all double excitations greater than 0.199305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0244 %
Double Excitation Contribution : 99.9756 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | -0.011038 |
| 3 3 | 5 1 | 51 | | -0.011038 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.282882 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.565760 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.282882 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.282881 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.565758 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.282881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.003122
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6911 %
Double Excitation Contribution : 99.3089 %
||T1||/||T2|| : 0.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.052305 |
| 2 2 | 2 1 | 41 | | 0.021920 |
| 3 3 | 1 1 | 47 | | 0.052305 |
| 3 3 | 2 1 | 48 | | -0.021920 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.364561 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.364561 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.531057 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.531056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.016627
Printed all double excitations greater than 0.199308
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= 0.287825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217565 5.920245
2 0.289545 7.878910
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= 0.289545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217511 5.918787
2 0.289496 7.877574
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.908389025066356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7026 %
Double Excitation Contribution : 99.2974 %
||T1||/||T2|| : 0.0841
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 | | 0.052396 |
| 2 2 | 2 1 | 41 | | -0.020028 |
| 3 3 | 1 1 | 47 | | 0.052396 |
| 3 3 | 2 1 | 48 | | -0.020028 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394202 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200358 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394202 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.016765
Printed all double excitations greater than 0.199296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0244 %
Double Excitation Contribution : 99.9756 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | -0.011044 |
| 3 3 | 5 1 | 51 | | -0.011044 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.282876 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.565749 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.282876 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.282876 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.565748 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.282876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.003124
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219731 5.979182
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219665 5.977386
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.978219656477748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7133 %
Double Excitation Contribution : 99.2867 %
||T1||/||T2|| : 0.0848
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 | | 0.052805 |
| 2 2 | 2 1 | 41 | | -0.020152 |
| 3 3 | 1 1 | 47 | | 0.052805 |
| 3 3 | 2 1 | 48 | | -0.020152 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394343 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200309 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394343 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.016891
Printed all double excitations greater than 0.199285
--------------------------
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= 0.580999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801118568 10.3433697773
2 0.4189491373 11.4001859406
3 0.5622766146 15.3003249933
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.817772692516044
@@ 1 2 -108.778935411945255
@@ 1 3 -108.635607934642891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1429 %
Double Excitation Contribution (+/-): 73.5321 % / 23.3251 %
||T1||/||T2|| : 0.1801
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 | | 0.164658 |
| 5 5 | 2 2 | 69 | | -0.036775 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.242213 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.304113 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.242213 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.304113 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.770724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.035456
Printed all double excitations greater than 0.196832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9629 %
Double Excitation Contribution (+/-): 1.8683 % / 90.1688 %
||T1||/||T2|| : 0.2941
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 | | 0.267681 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.641888 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.641888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.056437
Printed all double excitations greater than 0.191872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1186 %
Double Excitation Contribution (+/-): 3.2012 % / 11.6802 %
||T1||/||T2|| : 2.3916
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 | | 0.443059 |
| 5 5 | 1 2 | 68 | | 0.757986 |
| 5 5 | 2 2 | 69 | | -0.212100 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.084716 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.196195 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.084716 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.196195 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.142246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.184519
Printed all double excitations greater than 0.077153
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= 0.562277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381107 10.370448
2 0.419768 11.422457
3 0.562620 15.309677
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= 0.562620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381089 10.369972
2 0.419753 11.422062
3 0.562621 15.309691
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.635263752255128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1704 %
Double Excitation Contribution (+/-): 73.5126 % / 23.3170 %
||T1||/||T2|| : 0.1809
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 | | 0.165141 |
| 5 5 | 2 2 | 69 | | -0.036866 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.242148 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.304054 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.242148 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.304054 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.770652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.035611
Printed all double excitations greater than 0.196804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9980 %
Double Excitation Contribution (+/-): 1.8608 % / 90.1413 %
||T1||/||T2|| : 0.2948
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 | | 0.268332 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.641750 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.641750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.056561
Printed all double excitations greater than 0.191835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4065 %
Double Excitation Contribution (+/-): 3.1013 % / 11.4922 %
||T1||/||T2|| : 2.4192
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 | | 0.442746 |
| 5 5 | 1 2 | 68 | | 0.760124 |
| 5 5 | 2 2 | 69 | | -0.212433 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.084191 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.194009 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.084191 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.194009 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.140572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.184831
Printed all double excitations greater than 0.076403
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= 0.419753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388134 10.561656
2 0.425582 11.580675
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= 0.425582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387864 10.554313
2 0.425359 11.574613
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= 0.425359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387874 10.554580
2 0.425367 11.574835
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.772517170105360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3777 %
Double Excitation Contribution (+/-): 73.3653 % / 23.2570 %
||T1||/||T2|| : 0.1870
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 | | 0.168708 |
| 5 5 | 2 2 | 69 | | -0.037530 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.241702 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303614 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.241702 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303614 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.770074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.036757
Printed all double excitations greater than 0.196593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2795 %
Double Excitation Contribution (+/-): 1.8108 % / 89.9097 %
||T1||/||T2|| : 0.3004
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 | | 0.273421 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.640640 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.640640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.057548
Printed all double excitations greater than 0.191542
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389586 10.601177
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389513 10.599193
Converged root to diff. 0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.808371360664324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4291 %
Double Excitation Contribution (+/-): 73.3277 % / 23.2432 %
||T1||/||T2|| : 0.1884
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 | | 0.169538 |
| 5 5 | 2 2 | 69 | | -0.037677 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.241625 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303516 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.241625 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303516 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.769902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.037036
Printed all double excitations greater than 0.196541
*******************************************************************************
--------------------------
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= 0.476741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2877702595 7.8306270943
2 0.3429850305 9.3330974433
3 0.3893738191 10.5954005928
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.910114289825415
@@ 2 2 -108.854899518779987
@@ 2 3 -108.808510730184850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6999 %
Double Excitation Contribution : 90.3001 %
||T1||/||T2|| : 0.3277
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 | | 0.067507 |
| 6 5 | 1 2 | 46 | | 0.297649 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.694691 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.214708 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.566673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.062289
Printed all double excitations greater than 0.190053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.009757 |
| 1 2 | 8 1 | 29 | | 0.005598 |
| 2 1 | 5 3 | 19 | | 0.009641 |
| 4 3 | 1 1 | 35 | | 0.009757 |
| 4 3 | 2 1 | 36 | | 0.005598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489994 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489994 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489994 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.003771
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0135 %
Double Excitation Contribution : 97.9865 %
||T1||/||T2|| : 0.1433
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 | | 0.038690 |
| 6 5 | 1 2 | 46 | | 0.130268 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.412828 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.825780 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.247668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.028380
Printed all double excitations greater than 0.197976
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= 0.389374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291872 7.942238
2 0.346998 9.442283
3 0.393407 10.705146
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= 0.393407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291694 7.937387
2 0.346819 9.437426
3 0.393228 10.700280
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= 0.393228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291702 7.937617
2 0.346827 9.437642
3 0.393236 10.700494
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.804648608079475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0871 %
Double Excitation Contribution : 89.9129 %
||T1||/||T2|| : 0.3349
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 | | 0.068547 |
| 6 5 | 1 2 | 46 | | 0.303703 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.693814 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213771 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.063520
Printed all double excitations greater than 0.189645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0359 %
Double Excitation Contribution : 99.9641 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.009815 |
| 1 2 | 8 1 | 29 | | 0.005630 |
| 2 1 | 5 3 | 19 | | 0.009649 |
| 4 3 | 1 1 | 35 | | 0.009815 |
| 4 3 | 2 1 | 36 | | 0.005630 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489803 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489803 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489803 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.003787
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1715 %
Double Excitation Contribution : 97.8285 %
||T1||/||T2|| : 0.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.039046 |
| 6 5 | 1 2 | 46 | | 0.135800 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.408638 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.825631 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.250857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.029472
Printed all double excitations greater than 0.197817
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= 0.346827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293744 7.993171
2 0.348841 9.492452
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= 0.348841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293659 7.990871
2 0.348755 9.490110
Converged root to diff. 0.000086 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.849129426452407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2829 %
Double Excitation Contribution : 89.7171 %
||T1||/||T2|| : 0.3385
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 | | 0.069055 |
| 6 5 | 1 2 | 46 | | 0.306721 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.693307 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213338 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.064134
Printed all double excitations greater than 0.189438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0360 %
Double Excitation Contribution : 99.9640 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.009851 |
| 1 2 | 8 1 | 29 | | 0.005645 |
| 2 1 | 5 3 | 19 | | 0.009654 |
| 4 3 | 1 1 | 35 | | 0.009851 |
| 4 3 | 2 1 | 36 | | 0.005645 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489708 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489708 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489708 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.003797
Printed all double excitations greater than 0.199964
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295989 8.054281
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295894 8.051687
Converged root to diff. 0.000095 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.901990503718210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5117 %
Double Excitation Contribution : 89.4883 %
||T1||/||T2|| : 0.3427
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 | | 0.069651 |
| 6 5 | 1 2 | 46 | | 0.310208 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.692876 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212808 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.562900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.064844
Printed all double excitations greater than 0.189196
*******************************************************************************
--------------------------
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= 0.424371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2603905889 7.0855883586
2 0.2975729601 8.0973721471
3 0.3637014846 9.8968208348
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.937493960405732
@@ 2 2 -108.900311589211228
@@ 2 3 -108.834183064700184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4641 %
Double Excitation Contribution (+/-): 7.0794 % / 90.4565 %
||T1||/||T2|| : 0.1589
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 | | 0.104542 |
| 2 1 | 2 3 | 16 | | -0.043615 |
| 6 5 | 1 2 | 46 | | -0.102528 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.624713 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255524 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.031395
Printed all double excitations greater than 0.197521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5148 %
Double Excitation Contribution (+/-): 27.7096 % / 46.7757 %
||T1||/||T2|| : 0.5853
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 | | 0.498394 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.187613 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.516285 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.542371 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.335391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.101024
Printed all double excitations greater than 0.172610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9746 %
Double Excitation Contribution (+/-): 1.6450 % / 86.3804 %
||T1||/||T2|| : 0.3688
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 | | -0.328369 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.421917 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.765762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.069209
Printed all double excitations greater than 0.187644
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= 0.363701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263235 7.163000
2 0.300729 8.183241
3 0.322482 8.775193
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= 0.322482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265079 7.213173
2 0.302760 8.238519
3 0.324325 8.825320
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= 0.324325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264998 7.210962
2 0.302692 8.236668
3 0.324244 8.823127
Converged root to diff. 0.000081 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.873640595755546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3848 %
Double Excitation Contribution (+/-): 7.0709 % / 90.5443 %
||T1||/||T2|| : 0.1563
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 | | 0.106206 |
| 2 1 | 2 3 | 16 | | -0.043661 |
| 6 5 | 1 2 | 46 | | -0.096591 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.624937 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255417 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.030885
Printed all double excitations greater than 0.197601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3575 %
Double Excitation Contribution (+/-): 26.8923 % / 45.7502 %
||T1||/||T2|| : 0.6137
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 | | 0.516072 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.189488 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.508541 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.536571 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.328829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.104609
Printed all double excitations greater than 0.170461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2111 %
Double Excitation Contribution (+/-): 0.1462 % / 99.6426 %
||T1||/||T2|| : 0.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.027167 |
| 1 2 | 8 1 | 29 | | -0.009980 |
| 2 1 | 5 3 | 19 | | 0.018803 |
| 4 3 | 1 1 | 35 | | -0.027167 |
| 4 3 | 2 1 | 36 | | -0.009980 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.490731 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.490727 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490722 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.490728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.009190
Printed all double excitations greater than 0.199789
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= 0.302692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265941 7.236636
2 0.303704 8.264196
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= 0.303704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265898 7.235443
2 0.303667 8.263204
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.894217366510958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3702 %
Double Excitation Contribution (+/-): 7.0737 % / 90.5561 %
||T1||/||T2|| : 0.1558
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 | | 0.106523 |
| 2 1 | 2 3 | 16 | | -0.043670 |
| 6 5 | 1 2 | 46 | | -0.095437 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.625024 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255478 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.030791
Printed all double excitations greater than 0.197616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7114 %
Double Excitation Contribution (+/-): 26.7366 % / 45.5520 %
||T1||/||T2|| : 0.6191
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 | | 0.519398 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.189838 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.507051 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.535423 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.327579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.105283
Printed all double excitations greater than 0.170045
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267504 7.279158
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267437 7.277325
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.930447776769441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3466 %
Double Excitation Contribution (+/-): 7.0751 % / 90.5783 %
||T1||/||T2|| : 0.1550
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 | | 0.107069 |
| 2 1 | 2 3 | 16 | | -0.043691 |
| 6 5 | 1 2 | 46 | | -0.093503 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.625132 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255518 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.030637
Printed all double excitations greater than 0.197639
*******************************************************************************
--------------------------
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= 0.476741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2877702570 7.8306270285
2 0.3429850283 9.3330973822
3 0.3893738168 10.5954005306
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.910114292244913
@@ 3 2 -108.854899521025430
@@ 3 3 -108.808510732472612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6999 %
Double Excitation Contribution : 90.3001 %
||T1||/||T2|| : 0.3277
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 | | 0.067507 |
| 7 5 | 1 2 | 46 | | 0.297649 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.214708 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.694691 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.566673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.062289
Printed all double excitations greater than 0.190053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.009757 |
| 1 3 | 8 1 | 32 | | -0.005598 |
| 3 1 | 5 3 | 19 | | 0.009641 |
| 4 2 | 1 1 | 22 | | 0.009757 |
| 4 2 | 2 1 | 23 | | 0.005598 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489994 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489994 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489994 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.003771
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0135 %
Double Excitation Contribution : 97.9865 %
||T1||/||T2|| : 0.1433
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 | | 0.038690 |
| 7 5 | 1 2 | 46 | | 0.130268 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.412828 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.247668 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.825780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.028380
Printed all double excitations greater than 0.197976
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= 0.389374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291872 7.942238
2 0.346998 9.442283
3 0.393407 10.705146
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= 0.393407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291694 7.937387
2 0.346819 9.437426
3 0.393228 10.700280
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= 0.393228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291702 7.937617
2 0.346827 9.437642
3 0.393236 10.700494
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.804648608085060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0871 %
Double Excitation Contribution : 89.9129 %
||T1||/||T2|| : 0.3349
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 | | 0.068547 |
| 7 5 | 1 2 | 46 | | 0.303703 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213771 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.693814 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.063520
Printed all double excitations greater than 0.189645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0359 %
Double Excitation Contribution : 99.9641 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.009815 |
| 1 3 | 8 1 | 32 | | -0.005630 |
| 3 1 | 5 3 | 19 | | 0.009649 |
| 4 2 | 1 1 | 22 | | 0.009815 |
| 4 2 | 2 1 | 23 | | 0.005630 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489803 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489803 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489803 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.003787
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1715 %
Double Excitation Contribution : 97.8285 %
||T1||/||T2|| : 0.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.039046 |
| 7 5 | 1 2 | 46 | | 0.135800 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.408638 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.250857 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.825631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.029472
Printed all double excitations greater than 0.197817
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= 0.346827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293744 7.993171
2 0.348841 9.492452
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= 0.348841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293659 7.990871
2 0.348755 9.490110
Converged root to diff. 0.000086 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.849129426452649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2829 %
Double Excitation Contribution : 89.7171 %
||T1||/||T2|| : 0.3385
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 | | 0.069055 |
| 7 5 | 1 2 | 46 | | 0.306721 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213338 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.693307 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.064134
Printed all double excitations greater than 0.189438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0360 %
Double Excitation Contribution : 99.9640 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.009851 |
| 1 3 | 8 1 | 32 | | -0.005645 |
| 3 1 | 5 3 | 19 | | 0.009654 |
| 4 2 | 1 1 | 22 | | 0.009851 |
| 4 2 | 2 1 | 23 | | 0.005645 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489708 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489708 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489708 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.003797
Printed all double excitations greater than 0.199964
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295989 8.054281
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295894 8.051687
Converged root to diff. 0.000095 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.901990503718210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5117 %
Double Excitation Contribution : 89.4883 %
||T1||/||T2|| : 0.3427
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 | | 0.069651 |
| 7 5 | 1 2 | 46 | | 0.310208 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212808 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.692876 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.562900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.064844
Printed all double excitations greater than 0.189196
*******************************************************************************
--------------------------
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= 0.424371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2603904502 7.0855845850
2 0.2975729615 8.0973721846
3 0.3196400005 8.6978468622
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.937494099086038
@@ 3 2 -108.900311587830302
@@ 3 3 -108.878244548795621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4641 %
Double Excitation Contribution (+/-): 7.0795 % / 90.4564 %
||T1||/||T2|| : 0.1589
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 | | -0.104539 |
| 3 1 | 2 3 | 16 | | 0.043614 |
| 7 5 | 1 2 | 46 | | 0.102530 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.624705 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255527 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.031395
Printed all double excitations greater than 0.197521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5149 %
Double Excitation Contribution (+/-): 27.7094 % / 46.7757 %
||T1||/||T2|| : 0.5853
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 | | 0.498396 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.542379 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.187608 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.516284 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.335383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.101025
Printed all double excitations greater than 0.172610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2077 %
Double Excitation Contribution (+/-): 0.1465 % / 99.6458 %
||T1||/||T2|| : 0.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.026880 |
| 1 3 | 8 1 | 32 | | 0.009946 |
| 3 1 | 5 3 | 19 | | 0.018777 |
| 4 2 | 1 1 | 22 | | -0.026881 |
| 4 2 | 2 1 | 23 | | -0.009946 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490799 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490799 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490804 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.009116
Printed all double excitations greater than 0.199792
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= 0.319640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265203 7.216546
2 0.302897 8.242256
3 0.324449 8.828708
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= 0.324449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264992 7.210804
2 0.302664 8.235918
3 0.324239 8.822982
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= 0.324239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265001 7.211056
2 0.302672 8.236130
3 0.324248 8.823233
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.873636682398441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3831 %
Double Excitation Contribution (+/-): 7.0800 % / 90.5369 %
||T1||/||T2|| : 0.1562
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 | | -0.106180 |
| 3 1 | 2 3 | 16 | | 0.043653 |
| 7 5 | 1 2 | 46 | | 0.096535 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.624998 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255588 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.030875
Printed all double excitations greater than 0.197603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3255 %
Double Excitation Contribution (+/-): 26.9071 % / 45.7674 %
||T1||/||T2|| : 0.6132
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 | | 0.515768 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.536666 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.189573 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.508682 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.328885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.104548
Printed all double excitations greater than 0.170499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2112 %
Double Excitation Contribution (+/-): 0.1462 % / 99.6426 %
||T1||/||T2|| : 0.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.027167 |
| 1 3 | 8 1 | 32 | | 0.009981 |
| 3 1 | 5 3 | 19 | | 0.018803 |
| 4 2 | 1 1 | 22 | | -0.027167 |
| 4 2 | 2 1 | 23 | | -0.009981 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490725 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490725 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490725 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.009190
Printed all double excitations greater than 0.199789
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= 0.302672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265942 7.236662
2 0.303704 8.264210
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= 0.303704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265898 7.235453
2 0.303660 8.263002
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.894224789349281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3698 %
Double Excitation Contribution (+/-): 7.0754 % / 90.5547 %
||T1||/||T2|| : 0.1558
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 | | -0.106526 |
| 3 1 | 2 3 | 16 | | 0.043671 |
| 7 5 | 1 2 | 46 | | 0.095418 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.625038 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255510 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.030789
Printed all double excitations greater than 0.197616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7059 %
Double Excitation Contribution (+/-): 26.7384 % / 45.5558 %
||T1||/||T2|| : 0.6191
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 | | 0.519346 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.535443 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.189862 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.507069 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.327586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.105273
Printed all double excitations greater than 0.170052
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267504 7.279157
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267437 7.277325
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.930447782917597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3463 %
Double Excitation Contribution (+/-): 7.0762 % / 90.5776 %
||T1||/||T2|| : 0.1550
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 | | -0.107070 |
| 3 1 | 2 3 | 16 | | 0.043691 |
| 7 5 | 1 2 | 46 | | 0.093486 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.625139 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255538 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.030635
Printed all double excitations greater than 0.197640
*******************************************************************************
--------------------------
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= 0.425927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854022198 7.7661894575
2 0.3434774403 9.3464965961
3 0.3553125332 9.6685458565
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.912482329480156
@@ 4 2 -108.854407108962576
@@ 4 3 -108.842572016050312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
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 | | -0.009594 |
| 3 2 | 5 1 | 14 | | 0.009594 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492358 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492358 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492358 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.002714
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3409 %
Double Excitation Contribution : 99.6591 %
||T1||/||T2|| : 0.0585
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 | | -0.036565 |
| 2 3 | 2 1 | 18 | | 0.015559 |
| 3 2 | 1 1 | 10 | | -0.036565 |
| 3 2 | 2 1 | 11 | | 0.015559 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.272883 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.647065 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.647065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.011677
Printed all double excitations greater than 0.199659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3124 %
Double Excitation Contribution : 98.6876 %
||T1||/||T2|| : 0.1153
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 | | -0.074551 |
| 2 3 | 2 1 | 18 | | 0.029120 |
| 3 2 | 1 1 | 10 | | -0.074551 |
| 3 2 | 2 1 | 11 | | 0.029120 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.664205 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.664205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.022912
Printed all double excitations greater than 0.198683
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= 0.355313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287571 7.825210
2 0.346452 9.427431
3 0.357589 9.730495
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= 0.357589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287503 7.823345
2 0.346359 9.424907
3 0.357517 9.728546
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.840367050854667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
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 | | -0.009604 |
| 3 2 | 5 1 | 14 | | 0.009604 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492346 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492346 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492346 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.002716
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3595 %
Double Excitation Contribution : 99.6405 %
||T1||/||T2|| : 0.0601
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 | | -0.037700 |
| 2 3 | 2 1 | 18 | | 0.015830 |
| 3 2 | 1 1 | 10 | | -0.037700 |
| 3 2 | 2 1 | 11 | | 0.015830 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.266529 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.648416 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.648416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.011991
Printed all double excitations greater than 0.199640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3516 %
Double Excitation Contribution : 98.6484 %
||T1||/||T2|| : 0.1171
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 | | -0.075753 |
| 2 3 | 2 1 | 18 | | 0.029360 |
| 3 2 | 1 1 | 10 | | -0.075753 |
| 3 2 | 2 1 | 11 | | 0.029360 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.664443 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.664443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.023252
Printed all double excitations greater than 0.198644
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= 0.346359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287838 7.832483
2 0.346814 9.437287
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= 0.346814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287825 7.832112
2 0.346796 9.436789
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.851088934925031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
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 | | -0.009603 |
| 3 2 | 5 1 | 14 | | 0.009603 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492345 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492345 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492345 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.002716
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3625 %
Double Excitation Contribution : 99.6375 %
||T1||/||T2|| : 0.0603
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 | | -0.037880 |
| 2 3 | 2 1 | 18 | | 0.015870 |
| 3 2 | 1 1 | 10 | | -0.037880 |
| 3 2 | 2 1 | 11 | | 0.015870 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.265743 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.648587 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.648587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.012041
Printed all double excitations greater than 0.199637
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289545 7.878915
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289495 7.877571
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.908389132800082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0185 %
Double Excitation Contribution : 99.9815 %
||T1||/||T2|| : 0.0136
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 | | -0.009611 |
| 3 2 | 5 1 | 14 | | 0.009611 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492337 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492337 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492337 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.002718
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.443893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2152567186 5.8574332736
2 0.2675895514 7.2814820946
3 0.3687879575 10.0352308043
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.982627830685573
@@ 4 2 -108.930294997850240
@@ 4 3 -108.829096591758045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1988 %
Double Excitation Contribution (+/-): 0.0625 % / 99.7387 %
||T1||/||T2|| : 0.0446
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 | | 0.028808 |
| 2 3 | 5 1 | 21 | | 0.009387 |
| 3 2 | 1 1 | 10 | | 0.028808 |
| 3 2 | 5 1 | 14 | | 0.009387 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485358 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490698 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485358 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.008918
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5658 %
Double Excitation Contribution (+/-): 0.1960 % / 99.2382 %
||T1||/||T2|| : 0.0754
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 | | -0.050974 |
| 3 2 | 1 1 | 10 | | 0.050974 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.465563 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.503075 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.465563 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.503075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.015044
Printed all double excitations greater than 0.199433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7070 %
Double Excitation Contribution (+/-): 8.1960 % / 89.0970 %
||T1||/||T2|| : 0.1668
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 | | 0.104983 |
| 2 3 | 2 1 | 18 | | -0.046651 |
| 3 2 | 1 1 | 10 | | -0.104983 |
| 3 2 | 2 1 | 11 | | 0.046651 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.495802 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.414449 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.326099 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.414449 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.326099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.032906
Printed all double excitations greater than 0.197274
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= 0.368788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217785 5.926227
2 0.270542 7.361832
3 0.371914 10.120285
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= 0.371914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217682 5.923427
2 0.270425 7.358626
3 0.371789 10.116900
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= 0.371789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217686 5.923539
2 0.270429 7.358755
3 0.371794 10.117026
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.826090657849804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1986 %
Double Excitation Contribution (+/-): 0.0624 % / 99.7390 %
||T1||/||T2|| : 0.0446
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 | | 0.028782 |
| 2 3 | 5 1 | 21 | | 0.009392 |
| 3 2 | 1 1 | 10 | | 0.028782 |
| 3 2 | 5 1 | 14 | | 0.009392 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485479 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490566 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485479 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.008912
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5697 %
Double Excitation Contribution (+/-): 0.1919 % / 99.2384 %
||T1||/||T2|| : 0.0757
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 | | -0.051138 |
| 3 2 | 1 1 | 10 | | 0.051138 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.466977 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.502120 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.466977 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.502120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.015096
Printed all double excitations greater than 0.199429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8768 %
Double Excitation Contribution (+/-): 8.2831 % / 88.8401 %
||T1||/||T2|| : 0.1721
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 | | 0.108530 |
| 2 3 | 2 1 | 18 | | -0.047515 |
| 3 2 | 1 1 | 10 | | -0.108530 |
| 3 2 | 2 1 | 11 | | 0.047515 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.485005 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.414677 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.331567 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.414677 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.331567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.033922
Printed all double excitations greater than 0.197102
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= 0.270429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220891 6.010754
2 0.274136 7.459624
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= 0.274136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220779 6.007701
2 0.274006 7.456077
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= 0.274006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220783 6.007810
2 0.274010 7.456201
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.923874189026066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1987 %
Double Excitation Contribution (+/-): 0.0623 % / 99.7390 %
||T1||/||T2|| : 0.0446
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 | | 0.028783 |
| 2 3 | 5 1 | 21 | | 0.009411 |
| 3 2 | 1 1 | 10 | | 0.028783 |
| 3 2 | 5 1 | 14 | | 0.009411 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485683 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490348 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485683 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.008915
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5744 %
Double Excitation Contribution (+/-): 0.1869 % / 99.2387 %
||T1||/||T2|| : 0.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.051333 |
| 3 2 | 1 1 | 10 | | 0.051333 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.468747 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.500879 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.468747 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.500879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.015158
Printed all double excitations greater than 0.199425
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222380 6.051264
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222333 6.049977
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.975551966663858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1987 %
Double Excitation Contribution (+/-): 0.0623 % / 99.7390 %
||T1||/||T2|| : 0.0446
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 | | 0.028775 |
| 2 3 | 5 1 | 21 | | 0.009417 |
| 3 2 | 1 1 | 10 | | 0.028775 |
| 3 2 | 5 1 | 14 | | 0.009417 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485749 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490273 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485749 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.008914
Printed all double excitations greater than 0.199801
*******************************************************************************
--------------------------
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= 0.579193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473800447 4.0104150215
2 0.1812511156 4.9320937455
3 0.4671853650 12.7127604644
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.050504504575287
@@ 5 2 -109.016633433668275
@@ 5 3 -108.730699184281050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2225 %
Double Excitation Contribution : 3.7775 %
||T1||/||T2|| : 5.0470
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 | | 0.691389 |
| 7 3 | 1 1 | 51 | | -0.691389 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043577 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.070918 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043577 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.070918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6915 %
Double Excitation Contribution : 3.3085 %
||T1||/||T2|| : 5.4060
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 | | 0.334929 |
| 6 2 | 1 1 | 43 | | -0.641099 |
| 7 3 | 1 1 | 51 | | -0.641099 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.038872 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.038872 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061387 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0419 %
Double Excitation Contribution : 7.9581 %
||T1||/||T2|| : 3.4008
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 | | 0.881586 |
| 6 2 | 1 1 | 43 | | 0.196154 |
| 7 3 | 1 1 | 51 | | 0.196154 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.104774 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.061699 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.079263 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.079263 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.079103 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.079103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056420
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= 0.467185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154659 4.208475
2 0.203567 5.539327
3 0.476196 12.957943
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= 0.476196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154126 4.193993
2 0.202017 5.497168
3 0.475519 12.939537
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= 0.475519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154165 4.195039
2 0.202124 5.500083
3 0.475565 12.940789
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.722319271940663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1510 %
Double Excitation Contribution : 3.8490 %
||T1||/||T2|| : 4.9981
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 | | 0.690989 |
| 7 3 | 1 1 | 51 | | -0.690989 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043456 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.070557 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043456 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.070557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5919 %
Double Excitation Contribution : 3.4081 %
||T1||/||T2|| : 5.3237
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 | | 0.374562 |
| 6 2 | 1 1 | 43 | | -0.629072 |
| 7 3 | 1 1 | 51 | | -0.629072 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.039926 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.039926 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061235 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0385 %
Double Excitation Contribution : 7.9615 %
||T1||/||T2|| : 3.4001
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 | | 0.869038 |
| 6 2 | 1 1 | 43 | | 0.215424 |
| 7 3 | 1 1 | 51 | | 0.215424 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.104332 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.061521 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080005 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080005 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.080202 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.080202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191873
Printed all double excitations greater than 0.056432
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= 0.202124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167297 4.552389
2 0.236814 6.444028
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= 0.236814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165913 4.514717
2 0.233495 6.353717
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= 0.233495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166046 4.518344
2 0.233823 6.362658
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= 0.233823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166033 4.517996
2 0.233795 6.361884
Converged root to diff. 0.000028 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.964089591823125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0220 %
Double Excitation Contribution : 3.9780 %
||T1||/||T2|| : 4.9131
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 | | 0.690255 |
| 7 3 | 1 1 | 51 | | -0.690255 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.043456 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043456 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043093 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.069754 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043093 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.069754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3680 %
Double Excitation Contribution : 3.6320 %
||T1||/||T2|| : 5.1511
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 | | 0.442612 |
| 6 2 | 1 1 | 43 | | -0.604766 |
| 7 3 | 1 1 | 51 | | -0.604766 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.041078 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.041797 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.041797 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060266 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038115
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168669 4.589722
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168573 4.587099
Converged root to diff. 0.000096 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.029311766723467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9948 %
Double Excitation Contribution : 4.0052 %
||T1||/||T2|| : 4.8957
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 | | 0.690095 |
| 7 3 | 1 1 | 51 | | -0.690095 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.044747 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.044747 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.042987 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.069550 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.042987 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.069550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040026
*******************************************************************************
--------------------------
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= 0.318534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0501388261 1.3643468611
2 0.1020183041 2.7760592683
3 0.3102433871 8.4421520051
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.147745723176115
@@ 5 2 -109.095866245220620
@@ 5 3 -108.887641162179008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3635 %
Double Excitation Contribution (+/-): 0.1505 % / 0.4860 %
||T1||/||T2|| : 12.4946
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 | | 0.695419 |
| 7 3 | 1 1 | 51 | | 0.695419 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005395 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007204 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006276 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006331 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003886 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007204 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006276 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006331 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003886 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005395 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009149 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004882 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003468 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004320 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005178 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003808 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003203 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010795 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003368 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004907 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004820 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004882 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003468 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003808 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003368 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003203 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004907 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004820 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004241 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004372 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009149 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009503 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004345 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003273 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003507 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006028 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010795 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004320 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005178 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004229 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004229 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004059 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012523 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005711 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004231 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012523 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004231 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004749 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005212 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004318 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003573 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003827 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008244 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003821 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003894 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004749 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005497 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006904 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005121 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003755 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003216 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004382 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015482 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003992 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012937 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003541 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003216 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004382 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004621 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003515 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012937 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012523 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004231 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004059 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012523 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005711 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004231 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005212 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004318 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003573 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003827 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008244 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004749 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003821 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003894 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004749 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003216 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012937 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005497 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006904 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005121 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003755 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003216 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012937 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003541 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004382 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004382 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015482 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003992 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004621 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003515 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004372 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006028 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009503 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004345 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003273 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004241 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3573 %
Double Excitation Contribution (+/-): 0.1007 % / 0.5419 %
||T1||/||T2|| : 12.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.699819 |
| 7 3 | 1 1 | 51 | | 0.699819 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004996 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006719 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005697 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006539 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.003604 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006719 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005697 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006539 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003604 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.004996 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010548 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009359 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003638 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005142 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012942 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005193 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004255 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004610 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003761 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009326 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004322 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005278 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | -0.004280 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004920 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004109 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005142 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003761 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004322 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005278 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004920 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006133 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010548 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012942 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005193 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | 0.004280 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004109 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003495 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009359 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003638 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009326 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004255 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.004610 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003794 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003794 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003874 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012458 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005682 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004250 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004355 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003445 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003643 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004036 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003577 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007575 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003877 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003618 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003932 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.003551 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006273 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003732 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003417 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003317 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004062 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004359 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005252 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005513 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015109 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003859 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012685 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | 0.003509 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003515 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003670 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004415 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003456 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003874 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012458 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005682 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004250 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004355 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003445 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003643 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004036 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003577 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007575 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003877 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003618 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003932 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003515 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003670 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003551 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006273 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005252 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003732 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003417 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003317 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004062 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012685 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003509 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004359 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005513 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015109 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003859 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004415 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003456 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005843 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006631 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007921 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004841 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005617 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007357 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003601 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005843 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006631 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006133 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007921 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003495 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003601 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004841 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005617 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7578 %
Double Excitation Contribution (+/-): 0.1845 % / 1.0576 %
||T1||/||T2|| : 8.9165
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 | | 0.956378 |
| 5 1 | 2 3 | 30 | | -0.220375 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034676 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022290
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= 0.310243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050205 1.366141
2 0.102275 2.783044
3 0.310352 8.445111
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= 0.310352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050204 1.366118
2 0.102272 2.782955
3 0.310351 8.445072
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.887533851206612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3635 %
Double Excitation Contribution (+/-): 0.1505 % / 0.4860 %
||T1||/||T2|| : 12.4943
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 | | 0.695413 |
| 7 3 | 1 1 | 51 | | 0.695413 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005395 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007204 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006277 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006330 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003887 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007204 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006277 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006330 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003887 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005395 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009149 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004885 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003469 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004319 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005178 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003808 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003203 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010795 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003368 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004907 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004819 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004885 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003469 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003808 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003368 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003203 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004907 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004819 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004241 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004372 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009149 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009503 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004345 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003273 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003507 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006028 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010795 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004319 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005178 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004229 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004229 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004059 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012523 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005711 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004231 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012523 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004231 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004750 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005213 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004318 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003573 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003827 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008245 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003821 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003894 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004750 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005497 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006903 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005121 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003755 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003216 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004382 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015484 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003992 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012937 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003541 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003216 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004382 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004621 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003515 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012937 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012523 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004231 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004059 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012523 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005711 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004231 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005213 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004318 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003573 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003827 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008245 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004750 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003821 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003894 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004750 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003216 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012937 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005497 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006903 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005121 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003755 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003216 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012937 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003541 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004382 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004382 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015484 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003992 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004621 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003515 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004372 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006028 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009503 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004345 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003273 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004241 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3572 %
Double Excitation Contribution (+/-): 0.1007 % / 0.5421 %
||T1||/||T2|| : 12.4324
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 | | -0.699812 |
| 7 3 | 1 1 | 51 | | 0.699812 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004997 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006728 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005704 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006542 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.003608 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006728 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005704 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006542 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003608 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.004997 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010598 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009386 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003654 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005142 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012943 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005192 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004250 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004610 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003761 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009315 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004322 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005277 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | -0.004279 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004920 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004108 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005142 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003761 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004322 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005277 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004920 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006124 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010598 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012943 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005192 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | 0.004279 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004108 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003494 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009386 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003654 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009315 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004250 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.004610 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003795 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003795 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003873 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012455 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005681 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004250 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004355 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003446 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003640 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004036 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003577 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007575 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003876 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003617 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003931 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.003560 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006277 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003734 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003419 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003317 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004061 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004360 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005252 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005503 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015095 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003858 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012683 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | 0.003508 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003514 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003669 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004417 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003456 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003873 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012455 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005681 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004250 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004355 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003446 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003640 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004036 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003577 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007575 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003876 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003617 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003931 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003514 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003669 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003560 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006277 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005252 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003734 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003419 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003317 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004061 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012683 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003508 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004360 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005503 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015095 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003858 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004417 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003456 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005843 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006631 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007916 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004840 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005617 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007356 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003599 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005843 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006631 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006124 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007916 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003494 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003599 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004840 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005617 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7579 %
Double Excitation Contribution (+/-): 0.1845 % / 1.0576 %
||T1||/||T2|| : 8.9166
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 | | 0.956373 |
| 5 1 | 2 3 | 30 | | -0.220373 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034676 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022290
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= 0.102272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051864 1.411284
2 0.107862 2.935066
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= 0.107862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051829 1.410329
2 0.107735 2.931619
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= 0.107735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051829 1.410350
2 0.107738 2.931698
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.090146636173074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3681 %
Double Excitation Contribution (+/-): 0.1495 % / 0.4824 %
||T1||/||T2|| : 12.5402
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 | | 0.695128 |
| 7 3 | 1 1 | 51 | | 0.695128 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005452 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007284 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006322 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006351 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003908 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007284 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006322 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006351 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003908 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005452 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009030 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004593 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003392 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004305 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005186 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003800 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010696 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003346 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004872 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004776 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004593 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003392 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003800 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003346 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004872 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004776 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004204 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004442 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009030 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009380 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004307 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003258 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003493 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006080 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010696 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004305 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005186 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004264 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004264 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004030 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012484 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005696 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004226 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012484 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004226 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004755 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005226 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004289 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003536 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003816 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008244 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003802 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003852 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004755 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005503 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006903 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005107 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003747 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003209 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004378 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015299 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003958 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012901 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003537 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003209 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004378 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004620 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003517 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012901 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012484 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004226 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004030 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012484 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005696 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004226 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005226 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004289 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003536 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003816 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008244 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004755 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003802 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003852 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004755 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003209 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012901 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005503 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006903 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005107 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003747 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003209 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012901 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003537 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004378 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004378 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015299 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003958 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004620 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003517 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004442 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006080 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009380 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004307 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003258 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004204 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5479 %
||T1||/||T2|| : 12.3934
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 | | -0.699619 |
| 7 3 | 1 1 | 51 | | 0.699619 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005061 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006886 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005792 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006592 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.003641 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006886 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005792 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006592 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003641 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005061 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011583 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009954 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003928 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004788 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012927 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005169 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004229 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004616 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003754 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009195 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004295 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005249 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | -0.004259 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004898 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004091 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004788 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003754 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004295 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005249 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004898 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005845 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011583 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012927 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005169 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | 0.004259 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004091 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003401 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009954 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003928 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009195 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004229 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.004616 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003827 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003827 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003863 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012431 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005679 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004250 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004357 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003442 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003604 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004037 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003569 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007583 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003888 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003604 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003931 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.003655 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006345 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003748 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003432 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003319 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004059 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004360 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005282 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005064 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015024 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003847 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012653 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | 0.003508 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003521 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003658 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004423 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003462 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003863 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012431 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005679 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004250 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004357 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003442 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003604 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004037 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003569 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007583 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003888 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003604 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003931 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003521 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003658 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003655 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006345 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005282 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003748 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003432 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003319 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004059 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012653 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003508 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004360 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005064 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015024 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003847 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004423 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003462 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005839 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006625 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007863 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004831 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005609 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007347 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003568 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005839 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006625 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005845 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007863 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003401 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003568 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004831 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005609 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.051829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052208 1.420647
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.052208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052206 1.420586
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.145678972346815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3690 %
Double Excitation Contribution (+/-): 0.1493 % / 0.4817 %
||T1||/||T2|| : 12.5492
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 | | 0.695069 |
| 7 3 | 1 1 | 51 | | 0.695069 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005467 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007307 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006334 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006358 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003913 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007307 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006334 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006358 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003913 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005467 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009005 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004539 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003376 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004297 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005188 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003798 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010676 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003344 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004863 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004765 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004539 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003376 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003798 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003344 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004863 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004765 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004197 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004458 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009005 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009350 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004298 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003255 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003491 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006087 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010676 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004297 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005188 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004275 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004275 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004023 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012474 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005693 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004225 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012474 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004225 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004755 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005228 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004283 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003528 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003814 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008244 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003798 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003843 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004755 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005506 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006902 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005105 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003743 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003208 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004377 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015261 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003951 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012892 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003535 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003208 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008254 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004377 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004621 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003516 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012892 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012474 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004225 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004023 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012474 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005693 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004225 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005228 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004283 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003528 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003814 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008244 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004755 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003798 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003843 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004755 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003208 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012892 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005506 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006902 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005105 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003743 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003208 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008254 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012892 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003535 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004377 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004377 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015261 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003951 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004621 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003516 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004458 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006087 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009350 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004298 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003255 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004197 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.003177
*******************************************************************************
--------------------------
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= 0.595811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1675690479 4.5597857454
2 0.3384358176 9.2093070618
3 0.5253913945 14.2966270968
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.030315501337000
@@ 6 2 -108.859448731733693
@@ 6 3 -108.672493154768603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6739 %
Double Excitation Contribution : 5.3261 %
||T1||/||T2|| : 4.2161
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 | | 0.967771 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073769 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.113292 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.063758 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6661 %
Double Excitation Contribution : 4.3339 %
||T1||/||T2|| : 4.6983
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 | | 0.957459 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050745 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.079399 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9386 %
Double Excitation Contribution : 65.0614 %
||T1||/||T2|| : 0.7328
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 | | -0.562282 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603856 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.240180 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.400259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.118218
Printed all double excitations greater than 0.161321
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= 0.525391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170418 4.637309
2 0.341503 9.292756
3 0.529269 14.402137
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= 0.529269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170273 4.633354
2 0.341345 9.288465
3 0.529067 14.396649
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= 0.529067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170280 4.633552
2 0.341353 9.288681
3 0.529079 14.396973
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.668805499562936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6089 %
Double Excitation Contribution : 5.3911 %
||T1||/||T2|| : 4.1892
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 | | 0.967346 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073722 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.114918 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.064882 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194534
Printed all double excitations greater than 0.046437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6780 %
Double Excitation Contribution : 4.3220 %
||T1||/||T2|| : 4.7050
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 | | 0.957228 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050481 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.078608 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.042647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6878 %
Double Excitation Contribution : 64.3122 %
||T1||/||T2|| : 0.7449
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 | | -0.568258 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.599563 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.236350 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.399685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.119479
Printed all double excitations greater than 0.160390
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= 0.341353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176341 4.798494
2 0.348061 9.471227
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= 0.348061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176156 4.793462
2 0.347854 9.465592
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= 0.347854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176162 4.793611
2 0.347860 9.465761
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.850024204906859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4857 %
Double Excitation Contribution : 5.5143 %
||T1||/||T2|| : 4.1394
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 | | 0.966498 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073500 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.118062 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.066957 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.053600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7052 %
Double Excitation Contribution : 4.2948 %
||T1||/||T2|| : 4.7206
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 | | 0.956717 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.049848 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.076784 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.041834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041448
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180399 4.908906
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180306 4.906375
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.017578574016582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4206 %
Double Excitation Contribution : 5.5794 %
||T1||/||T2|| : 4.1138
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 | | 0.966002 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073222 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.119824 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.068073 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194341
Printed all double excitations greater than 0.047241
*******************************************************************************
--------------------------
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= 0.605277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1279942430 3.4829005227
2 0.2975417052 8.0965216581
3 0.5231497023 14.2356275474
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.069890306292010
@@ 6 2 -108.900342844104770
@@ 6 3 -108.674734847028517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7879 %
Double Excitation Contribution (+/-): 0.2071 % / 1.0049 %
||T1||/||T2|| : 9.0280
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 | | 0.985426 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026193 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040522 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0083 %
Double Excitation Contribution (+/-): 0.1214 % / 0.8703 %
||T1||/||T2|| : 9.9917
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 | | 0.967359 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024907 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.028613 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022817 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4540 %
Double Excitation Contribution (+/-): 11.0846 % / 71.4615 %
||T1||/||T2|| : 0.4598
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 | | -0.129999 |
| 6 1 | 1 2 | 9 | | 0.380799 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.579741 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.305726 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.558660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.083556
Printed all double excitations greater than 0.181710
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= 0.523150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131011 3.565002
2 0.300587 8.179393
3 0.528462 14.380183
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= 0.528462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130832 3.560122
2 0.300405 8.174427
3 0.528138 14.371375
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= 0.528138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130843 3.560412
2 0.300415 8.174719
3 0.528158 14.371907
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.669726657191546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7803 %
Double Excitation Contribution (+/-): 0.2052 % / 1.0145 %
||T1||/||T2|| : 8.9991
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 | | 0.985238 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025919 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041039 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0122 %
Double Excitation Contribution (+/-): 0.1209 % / 0.8669 %
||T1||/||T2|| : 10.0118
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 | | 0.967042 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024725 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.028363 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022646 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.020155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5277 %
Double Excitation Contribution (+/-): 10.5267 % / 69.9456 %
||T1||/||T2|| : 0.4926
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 | | -0.130788 |
| 6 1 | 1 2 | 9 | | 0.407148 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.566837 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.297974 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.560270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.088380
Printed all double excitations greater than 0.179413
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= 0.300415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137242 3.734534
2 0.307095 8.356480
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= 0.307095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137087 3.730316
2 0.306931 8.352012
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= 0.306931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137090 3.730417
2 0.306935 8.352118
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.890949858739788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7679 %
Double Excitation Contribution (+/-): 0.2005 % / 1.0316 %
||T1||/||T2|| : 8.9533
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 | | 0.984824 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025283 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041958 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0221 %
Double Excitation Contribution (+/-): 0.1197 % / 0.8582 %
||T1||/||T2|| : 10.0627
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 | | 0.966295 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024276 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.027750 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019778
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140640 3.827008
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140577 3.825289
Converged root to diff. 0.000063 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.057307755365770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0380 %
||T1||/||T2|| : 8.9408
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 | | 0.984595 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024909 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.022965 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042320 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
*******************************************************************************
--------------------------
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= 0.595811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1675690479 4.5597857454
2 0.3384358176 9.2093070618
3 0.5253913945 14.2966270968
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.030315501337000
@@ 7 2 -108.859448731733693
@@ 7 3 -108.672493154768603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6739 %
Double Excitation Contribution : 5.3261 %
||T1||/||T2|| : 4.2161
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 | | 0.967771 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073769 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.063758 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.113292 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6661 %
Double Excitation Contribution : 4.3339 %
||T1||/||T2|| : 4.6983
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 | | 0.957459 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050745 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.079399 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9386 %
Double Excitation Contribution : 65.0614 %
||T1||/||T2|| : 0.7328
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 | | -0.562282 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.240180 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603856 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.400259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.118218
Printed all double excitations greater than 0.161321
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= 0.525391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170418 4.637309
2 0.341503 9.292756
3 0.529269 14.402137
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= 0.529269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170273 4.633354
2 0.341345 9.288465
3 0.529067 14.396649
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= 0.529067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170280 4.633552
2 0.341353 9.288681
3 0.529079 14.396973
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.668805499562936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6089 %
Double Excitation Contribution : 5.3911 %
||T1||/||T2|| : 4.1892
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 | | 0.967346 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073722 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.064882 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.114918 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194534
Printed all double excitations greater than 0.046437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6780 %
Double Excitation Contribution : 4.3220 %
||T1||/||T2|| : 4.7050
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 | | 0.957228 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050481 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.078608 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.042647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6878 %
Double Excitation Contribution : 64.3122 %
||T1||/||T2|| : 0.7449
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 | | -0.568258 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.236350 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.599563 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.399685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.119479
Printed all double excitations greater than 0.160390
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= 0.341353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176341 4.798494
2 0.348061 9.471227
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= 0.348061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176156 4.793462
2 0.347854 9.465592
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= 0.347854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176162 4.793611
2 0.347860 9.465761
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.850024204906859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4857 %
Double Excitation Contribution : 5.5143 %
||T1||/||T2|| : 4.1394
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 | | 0.966498 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073500 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.066957 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.118062 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.053600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7052 %
Double Excitation Contribution : 4.2948 %
||T1||/||T2|| : 4.7206
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 | | 0.956717 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.049848 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.076784 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.041834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041448
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180399 4.908906
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180306 4.906375
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.017578574016582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4206 %
Double Excitation Contribution : 5.5794 %
||T1||/||T2|| : 4.1138
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 | | 0.966002 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073222 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.068073 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.119824 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194341
Printed all double excitations greater than 0.047241
*******************************************************************************
--------------------------
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= 0.605277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1279942430 3.4829005227
2 0.2975417052 8.0965216581
3 0.5231497023 14.2356275474
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.069890306292010
@@ 7 2 -108.900342844104770
@@ 7 3 -108.674734847028517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7879 %
Double Excitation Contribution (+/-): 0.2071 % / 1.0049 %
||T1||/||T2|| : 9.0280
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 | | 0.985426 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026193 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040522 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0083 %
Double Excitation Contribution (+/-): 0.1214 % / 0.8703 %
||T1||/||T2|| : 9.9917
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 | | 0.967359 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024907 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.028613 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022817 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4540 %
Double Excitation Contribution (+/-): 11.0846 % / 71.4615 %
||T1||/||T2|| : 0.4598
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 | | -0.129999 |
| 7 1 | 1 2 | 9 | | 0.380799 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.305726 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.579741 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.558660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.083556
Printed all double excitations greater than 0.181710
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= 0.523150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131011 3.565002
2 0.300587 8.179393
3 0.528462 14.380183
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= 0.528462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130832 3.560122
2 0.300405 8.174427
3 0.528138 14.371375
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= 0.528138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130843 3.560412
2 0.300415 8.174719
3 0.528158 14.371907
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.669726657191546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7803 %
Double Excitation Contribution (+/-): 0.2052 % / 1.0145 %
||T1||/||T2|| : 8.9991
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 | | 0.985238 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025919 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041039 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0122 %
Double Excitation Contribution (+/-): 0.1209 % / 0.8669 %
||T1||/||T2|| : 10.0118
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 | | 0.967042 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024725 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.028363 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022646 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.020155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5277 %
Double Excitation Contribution (+/-): 10.5267 % / 69.9456 %
||T1||/||T2|| : 0.4926
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 | | -0.130788 |
| 7 1 | 1 2 | 9 | | 0.407148 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.297974 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.566837 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.560270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.088380
Printed all double excitations greater than 0.179413
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= 0.300415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137242 3.734534
2 0.307095 8.356480
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= 0.307095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137087 3.730316
2 0.306931 8.352012
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= 0.306931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137090 3.730417
2 0.306935 8.352118
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.890949858739788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7679 %
Double Excitation Contribution (+/-): 0.2005 % / 1.0316 %
||T1||/||T2|| : 8.9533
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 | | 0.984824 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025283 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041958 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0221 %
Double Excitation Contribution (+/-): 0.1197 % / 0.8582 %
||T1||/||T2|| : 10.0627
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 | | 0.966295 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024276 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.027750 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019778
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140640 3.827008
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140577 3.825289
Converged root to diff. 0.000063 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.057307755365770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0380 %
||T1||/||T2|| : 8.9408
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 | | 0.984595 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024909 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042320 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.022965 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022231
*******************************************************************************
--------------------------
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= 0.815053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1011966545 2.7537010470
2 0.1249185291 3.3992060898
3 0.7390339099 20.1101356673
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.096687894761359
@@ 8 2 -109.072966020200965
@@ 8 3 -108.458850639355603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8256 %
Double Excitation Contribution : 2.1744 %
||T1||/||T2|| : 6.7074
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 | | -0.696919 |
| 7 2 | 1 1 | 10 | | 0.696919 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008365 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008365 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010655 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006003 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010655 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006003 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012895 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012793 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.015656 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.006052 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009440 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007688 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008496 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007688 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008496 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.013901 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.011358 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009440 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014313 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013808 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012793 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.013901 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.011358 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009440 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.015656 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.006052 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009440 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014313 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012895 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013808 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006050 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006050 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006486 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006486 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023855 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008228 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023855 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008228 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008730 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006231 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007759 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006500 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007363 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014690 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008085 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008085 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009705 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009705 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006754 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007294 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008632 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025049 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006754 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007294 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008632 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008520 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007005 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025049 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023855 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008228 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023855 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008228 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008085 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008730 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006231 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007759 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006500 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007363 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014690 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008085 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006754 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006754 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007294 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009705 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007294 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009705 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025049 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025049 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008632 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008632 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008520 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007005 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012793 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009440 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010402 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006155 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006711 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017395 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006390 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008264 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005964 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.017828 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006805 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014313 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007346 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018308 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006312 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.007809 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009440 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006212 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008847 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006114 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012793 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009440 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.007809 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009440 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008264 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006155 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007346 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018308 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006312 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017395 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005964 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.017828 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006805 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014313 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006390 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006212 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010402 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006711 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008847 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197814
Printed all double excitations greater than 0.005898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4346 %
Double Excitation Contribution : 3.5654 %
||T1||/||T2|| : 5.2007
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 | | 0.692568 |
| 7 2 | 1 1 | 10 | | 0.692568 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.043569 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.071711 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.043569 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.071711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8594 %
Double Excitation Contribution : 99.1406 %
||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 | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.037782 |
| 7 2 | 1 1 | 10 | | -0.037783 |
| 8 1 | 1 3 | 7 | | -0.071257 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.676547 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.676538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.018541
Printed all double excitations greater than 0.199139
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= 0.739034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110677 3.011669
2 0.133606 3.635591
3 0.749171 20.385981
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= 0.749171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109527 2.980369
2 0.132546 3.606749
3 0.747908 20.351622
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= 0.747908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109670 2.984278
2 0.132677 3.610327
3 0.748067 20.355951
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= 0.748067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109653 2.983805
2 0.132661 3.609890
3 0.748047 20.355408
Converged root to diff. 0.000020 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.449837063035702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7746 %
Double Excitation Contribution : 2.2254 %
||T1||/||T2|| : 6.6284
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 | | -0.696592 |
| 7 2 | 1 1 | 10 | | 0.696592 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008442 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008442 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010762 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006072 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010762 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006072 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013034 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012826 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.017986 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.007406 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009361 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.008103 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008754 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.008103 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008754 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.015812 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012580 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009361 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014345 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014019 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012826 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.015812 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012580 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009361 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.017986 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.007406 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009361 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014345 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013034 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014019 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006044 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006044 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006526 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006526 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023912 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008242 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023912 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008242 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008755 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006253 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007700 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006425 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007375 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014741 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008137 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008137 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009855 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009855 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006770 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007285 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008648 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025105 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006770 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007285 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008648 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008544 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007034 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025105 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023912 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008242 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023912 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008242 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008137 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008755 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006253 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007700 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006425 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007375 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014741 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008137 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006770 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006770 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007285 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009855 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007285 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009855 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025105 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025105 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008648 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008648 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008544 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007034 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012826 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009361 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010389 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006144 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006695 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017481 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006371 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008281 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005970 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.016945 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006580 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014345 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007348 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018466 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006292 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.009026 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009361 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006199 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008875 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006146 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012826 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009361 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.009026 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009361 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008281 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006144 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007348 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018466 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006292 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017481 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005970 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.016945 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006580 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014345 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006371 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006199 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010389 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006695 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008875 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.005967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3667 %
Double Excitation Contribution : 3.6333 %
||T1||/||T2|| : 5.1501
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 | | 0.692190 |
| 7 2 | 1 1 | 10 | | 0.692190 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.043632 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.071507 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.043632 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.071507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8477 %
Double Excitation Contribution : 99.1523 %
||T1||/||T2|| : 0.0925
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 | | -0.036325 |
| 7 2 | 1 1 | 10 | | -0.036325 |
| 8 1 | 1 3 | 7 | | -0.072360 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.673795 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.673793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.018414
Printed all double excitations greater than 0.199150
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= 0.132661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149060 4.056129
2 0.169881 4.622706
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= 0.169881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147659 4.017997
2 0.168526 4.585824
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= 0.168526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147709 4.019358
2 0.168574 4.587141
Converged root to diff. -0.000048 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.029310231695078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4477 %
Double Excitation Contribution : 2.5523 %
||T1||/||T2|| : 6.1790
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 | | -0.694633 |
| 7 2 | 1 1 | 10 | | 0.694633 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008917 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008917 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011327 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006446 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011327 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006446 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013568 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012909 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027809 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012918 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009071 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010110 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009948 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010110 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009948 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023801 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017540 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007236 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009071 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014416 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014905 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012909 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023801 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017540 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007236 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009071 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027809 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012918 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009071 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014416 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013568 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014905 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006778 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006778 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024071 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008288 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024071 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008288 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008849 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007354 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007376 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014928 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008335 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008335 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010482 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010482 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006829 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007215 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008707 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025246 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006829 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007215 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008707 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008624 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007160 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025246 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024071 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008288 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024071 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008288 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008335 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008849 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007354 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007376 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014928 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008335 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006829 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006829 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007215 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010482 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007215 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010482 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025246 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025246 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008707 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008707 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008624 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007160 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012909 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011874 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009491 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009071 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010248 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006592 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017648 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008298 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007866 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012544 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014416 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007328 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018985 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014113 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009071 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008986 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011874 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009491 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012909 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009071 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007866 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014113 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009071 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008298 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007328 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018985 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017648 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012544 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014416 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010248 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006592 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.006390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9952 %
Double Excitation Contribution : 4.0048 %
||T1||/||T2|| : 4.8959
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 | | 0.690098 |
| 7 2 | 1 1 | 10 | | 0.690098 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.042995 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.069555 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.042995 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.069555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040024
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148502 4.040950
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148474 4.040176
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.049410824935478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4393 %
Double Excitation Contribution : 2.5607 %
||T1||/||T2|| : 6.1687
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 | | -0.694584 |
| 7 2 | 1 1 | 10 | | 0.694584 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008928 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008928 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011340 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006454 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011340 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006454 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013574 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012909 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.028000 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013031 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009066 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010157 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009976 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010157 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009976 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023960 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017641 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007283 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009066 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014417 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014917 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012909 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023960 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017641 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007283 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009066 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.028000 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013031 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009066 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014417 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013574 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014917 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006784 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006784 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024072 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008288 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024072 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008288 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008851 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007348 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007375 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014931 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008339 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008339 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010491 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010491 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006830 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007213 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008707 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025247 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006830 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007213 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008707 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008628 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007161 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025247 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024072 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008288 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024072 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008288 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008339 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008851 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007348 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007375 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014931 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008339 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006830 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006830 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007213 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010491 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007213 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010491 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025247 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025247 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008707 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008707 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008628 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007161 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012909 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.012089 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009611 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009066 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010244 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006589 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017645 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008296 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.008049 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012452 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014417 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007327 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018988 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014221 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009066 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008989 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.012089 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009611 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012909 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009066 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.008049 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014221 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009066 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008296 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007327 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018988 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017645 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012452 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014417 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010244 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006589 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006401
*******************************************************************************
--------------------------
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= 0.730855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0826259039 2.2483652160
2 0.1124965059 3.0611856448
3 0.6086143231 16.5612381826
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.115258645410606
@@ 8 2 -109.085388043367942
@@ 8 3 -108.589270226145970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3725 %
Double Excitation Contribution (+/-): 0.1071 % / 0.5204 %
||T1||/||T2|| : 12.5839
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 | | 0.700413 |
| 7 2 | 1 1 | 10 | | 0.700413 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004803 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004803 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006367 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003495 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006367 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003495 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007304 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004206 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003513 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006159 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005374 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006159 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005374 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012246 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005743 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003753 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007035 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012246 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003800 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005743 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004206 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003513 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007304 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003753 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003698 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003698 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012473 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004243 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003884 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005670 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004339 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003439 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003740 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004017 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003583 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007529 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003907 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003801 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003621 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003220 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006012 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005110 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007015 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015138 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003850 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003685 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003368 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003490 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003695 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003501 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005620 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003504 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003305 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004060 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004353 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004389 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003421 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012716 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003884 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005670 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012473 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004243 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003907 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004339 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003439 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003740 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004017 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003583 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007529 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003801 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003621 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003305 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003220 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006012 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003685 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003368 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003490 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003695 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005110 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004060 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005620 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003504 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012716 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004353 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007015 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015138 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003850 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003501 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004389 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003421 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005835 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006621 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004886 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004388 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005339 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003459 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005462 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004275 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005395 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006390 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003252 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007359 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003773 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009245 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003203 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004585 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003239 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007035 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003800 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005835 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006621 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004886 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005395 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004275 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003773 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009245 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005462 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006390 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003252 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007359 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003203 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004388 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005339 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003459 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004585 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8934 %
Double Excitation Contribution (+/-): 0.1234 % / 0.9832 %
||T1||/||T2|| : 9.4536
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 | | 0.700043 |
| 7 2 | 1 1 | 10 | | -0.700043 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023623 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.036595 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023623 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.036595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7705 %
Double Excitation Contribution (+/-): 0.6921 % / 97.5374 %
||T1||/||T2|| : 0.1343
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 | | 0.038110 |
| 8 1 | 1 3 | 7 | | -0.120320 |
| 8 1 | 3 3 | 9 | | -0.028106 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.683207 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.683206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.026612
Printed all double excitations greater than 0.198222
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= 0.608614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090158 2.453321
2 0.120317 3.273990
3 0.615636 16.752313
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= 0.615636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089789 2.443285
2 0.119928 3.263418
3 0.615256 16.741970
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= 0.615256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089809 2.443825
2 0.119949 3.263978
3 0.615276 16.742519
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.582608277844230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3672 %
Double Excitation Contribution (+/-): 0.1046 % / 0.5281 %
||T1||/||T2|| : 12.5314
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 | | 0.700205 |
| 7 2 | 1 1 | 10 | | 0.700205 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004866 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004866 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006427 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003532 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006427 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003532 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007334 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004914 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003950 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006364 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005492 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006364 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005492 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012862 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006126 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003810 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006706 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012862 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003686 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006126 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004914 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003950 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007334 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003810 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003729 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003729 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012474 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004247 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003885 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005676 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004346 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003444 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003706 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004026 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003584 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007548 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003918 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003834 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003625 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003339 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006108 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005168 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006475 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015142 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003858 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003700 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003384 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003499 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004179 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003687 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003307 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005622 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003506 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003310 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004062 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004356 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004401 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003435 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012713 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003885 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005676 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012474 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004247 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003918 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004346 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003444 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003706 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004026 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003584 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007548 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003834 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003625 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003310 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003339 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006108 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003700 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003384 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003499 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003687 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005168 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004062 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004179 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005622 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003506 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012713 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004356 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006475 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015142 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003858 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003307 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004401 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003435 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005841 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006629 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003395 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004867 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004368 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005322 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003451 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005469 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004271 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004648 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005945 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007363 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003770 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009242 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003189 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004595 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003241 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006706 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003395 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003686 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005841 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006629 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004867 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004648 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004271 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003770 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009242 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005469 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005945 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007363 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003189 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004368 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005322 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003451 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004595 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8921 %
Double Excitation Contribution (+/-): 0.1211 % / 0.9868 %
||T1||/||T2|| : 9.4479
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 | | 0.699864 |
| 7 2 | 1 1 | 10 | | -0.699864 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023283 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.036260 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023283 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.036260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8226 %
Double Excitation Contribution (+/-): 0.6907 % / 97.4867 %
||T1||/||T2|| : 0.1362
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 | | 0.039080 |
| 8 1 | 1 3 | 7 | | -0.121954 |
| 8 1 | 3 3 | 9 | | -0.028259 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682722 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.027000
Printed all double excitations greater than 0.198169
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= 0.119949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107448 2.923807
2 0.138880 3.779123
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= 0.138880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106997 2.911545
2 0.138380 3.765517
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= 0.138380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107009 2.911867
2 0.138393 3.765863
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.059491608973175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3538 %
Double Excitation Contribution (+/-): 0.0991 % / 0.5470 %
||T1||/||T2|| : 12.4001
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 | | 0.699648 |
| 7 2 | 1 1 | 10 | | 0.699648 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005052 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005052 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006583 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003634 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006583 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003634 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007356 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006483 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004913 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006861 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005774 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006861 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005774 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014169 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006950 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003274 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003929 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005880 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014169 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003412 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006950 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003274 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006483 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004913 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007356 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003929 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003821 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003821 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012434 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004250 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003865 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005679 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004356 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003443 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003608 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004037 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003571 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007582 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003930 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003888 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003607 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003636 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006332 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005280 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005123 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015041 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003851 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003744 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003428 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003520 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003659 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005610 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003507 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003318 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004059 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004360 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004420 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003462 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012657 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003865 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005679 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012434 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004250 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003930 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004356 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003443 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003608 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004037 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003571 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007582 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003888 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003607 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003318 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003636 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006332 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003744 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003428 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003520 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003659 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005280 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004059 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005610 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003507 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012657 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004360 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005123 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015041 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003851 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004420 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003462 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005840 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006626 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005141 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003833 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004832 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004299 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005254 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003424 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005431 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004234 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004832 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007348 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003755 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009152 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004029 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004615 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003224 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005880 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005141 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003412 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003833 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005840 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006626 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004832 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004029 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004234 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003755 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009152 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005431 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004832 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007348 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004299 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005254 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003424 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004615 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8948 %
Double Excitation Contribution (+/-): 0.1157 % / 0.9895 %
||T1||/||T2|| : 9.4593
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 | | 0.699400 |
| 7 2 | 1 1 | 10 | | -0.699400 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.022196 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035116 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.022196 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021026
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107753 2.932119
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107736 2.931659
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.090148064432768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.0990 % / 0.5478 %
||T1||/||T2|| : 12.3942
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 | | 0.699623 |
| 7 2 | 1 1 | 10 | | 0.699623 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005060 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005060 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006591 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003640 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006591 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003640 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007353 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006544 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004956 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006882 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005790 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006882 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005790 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014216 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006986 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003290 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003931 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005850 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014216 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003403 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006986 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003290 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006544 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004956 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007353 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003931 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003827 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003827 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012432 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004249 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003863 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005680 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004357 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003442 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003606 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004038 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003569 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007583 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003931 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003888 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003604 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003652 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006343 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005282 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005071 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015030 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003848 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003747 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003432 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003521 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003658 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005610 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003508 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003319 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004059 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004359 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004422 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003462 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012655 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003863 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005680 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012432 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004249 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003931 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004357 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003442 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003606 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004038 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003569 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007583 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003888 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003604 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003319 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003652 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006343 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003747 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003432 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003521 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003658 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005282 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004059 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005610 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003508 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012655 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004359 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005071 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015030 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003848 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004422 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003462 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005839 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006625 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005209 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003873 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004831 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004295 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005250 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003422 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005425 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004231 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004792 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007347 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003755 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009142 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004071 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004616 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003221 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005850 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005209 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003403 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003873 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005839 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006625 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004831 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004071 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004231 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003755 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009142 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005425 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004792 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007347 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004295 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005250 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003422 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004616 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6323949182
Total MP2 energy: -109.2457894533
Total CC2 energy: -109.2910943748
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6259767 | 17.03369 | 137386.009 | 84.37 |
| ^1Ag | 2 | 0.6282796 | 17.09636 | 137891.431 | 91.71 |
| ^1Ag | 3 | 0.7149334 | 19.45433 | 156909.749 | 64.24 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5720098 | 15.56518 | 125541.638 | 95.61 |
| ^3Ag | 2 | 0.6121415 | 16.65722 | 134349.518 | 97.02 |
| ^3Ag | 3 | 0.7173504 | 19.52010 | 157440.223 | 92.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4548208 | 12.37630 | 99821.617 | 79.34 |
| ^1B3u | 2 | 0.6605466 | 17.97439 | 144973.222 | 94.92 |
| ^1B3u | 3 | 0.7405735 | 20.15203 | 162537.085 | 88.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3923130 | 10.67538 | 86102.744 | 95.45 |
| ^3B3u | 2 | 0.6380776 | 17.36298 | 140041.851 | 98.45 |
| ^3B3u | 3 | 0.7254974 | 19.74179 | 159228.279 | 94.59 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4548210 | 12.37631 | 99821.672 | 79.34 |
| ^1B2u | 2 | 0.6605465 | 17.97438 | 144973.197 | 94.92 |
| ^1B2u | 3 | 0.7405727 | 20.15201 | 162536.916 | 88.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3923137 | 10.67540 | 86102.911 | 95.45 |
| ^3B2u | 2 | 0.6380773 | 17.36297 | 140041.783 | 98.45 |
| ^3B2u | 3 | 0.7254946 | 19.74171 | 159227.663 | 94.59 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7260281 | 19.75623 | 159344.751 | 65.10 |
| ^1B1g | 2 | 0.7345551 | 19.98826 | 161216.217 | 66.64 |
| ^1B1g | 3 | 0.9031233 | 24.57523 | 198212.647 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7283408 | 19.81916 | 159852.331 | 90.31 |
| ^3B1g | 2 | 0.7336048 | 19.96240 | 161007.635 | 88.15 |
| ^3B1g | 3 | 0.9035536 | 24.58694 | 198307.095 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2739978 | 7.45586 | 60135.563 | 96.91 |
| ^1B1u | 2 | 0.3554445 | 9.67214 | 78011.052 | 95.95 |
| ^1B1u | 3 | 0.5233707 | 14.24164 | 114866.582 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1539964 | 4.19045 | 33798.300 | 99.31 |
| ^3B1u | 2 | 0.2014698 | 5.48227 | 44217.500 | 99.27 |
| ^3B1u | 3 | 0.3692074 | 10.04664 | 81031.647 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2373541 | 6.45873 | 52093.209 | 93.74 |
| ^1B2g | 2 | 0.4488002 | 12.21248 | 98500.261 | 97.20 |
| ^1B2g | 3 | 0.6924729 | 18.84315 | 151980.226 | 81.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2021591 | 5.50103 | 44368.783 | 98.27 |
| ^3B2g | 2 | 0.4032379 | 10.97266 | 88500.485 | 99.22 |
| ^3B2g | 3 | 0.6768520 | 18.41808 | 148551.842 | 96.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2373541 | 6.45873 | 52093.209 | 93.74 |
| ^1B3g | 2 | 0.4488002 | 12.21248 | 98500.261 | 97.20 |
| ^1B3g | 3 | 0.6924729 | 18.84315 | 151980.226 | 81.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2021591 | 5.50103 | 44368.783 | 98.27 |
| ^3B3g | 2 | 0.4032379 | 10.97266 | 88500.485 | 99.22 |
| ^3B3g | 3 | 0.6768520 | 18.41808 | 148551.842 | 96.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2441394 | 6.64337 | 53582.398 | 97.45 |
| ^1Au | 2 | 0.2739980 | 7.45586 | 60135.600 | 96.91 |
| ^1Au | 3 | 0.8766030 | 23.85358 | 192392.120 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2014686 | 5.48224 | 44217.242 | 99.27 |
| ^3Au | 2 | 0.2406739 | 6.54907 | 52821.819 | 99.04 |
| ^3Au | 3 | 0.8722694 | 23.73566 | 191441.008 | 97.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6651176550
2 ^1Ag -108.6628147825
3 ^1Ag -108.5761609453
1 ^3Ag -108.7190845778
2 ^3Ag -108.6789529233
3 ^3Ag -108.5737439297
1 ^1B3u -108.8362736186
2 ^1B3u -108.6305477683
3 ^1B3u -108.5505209174
1 ^3B3u -108.8987814023
2 ^3B3u -108.6530167474
3 ^3B3u -108.5655969463
1 ^1B2u -108.8362733682
2 ^1B2u -108.6305478805
3 ^1B2u -108.5505216860
1 ^3B2u -108.8987806414
2 ^3B2u -108.6530170566
3 ^3B2u -108.5655997521
1 ^1B1g -108.5650662618
2 ^1B1g -108.5565392348
3 ^1B1g -108.3879710965
1 ^3B1g -108.5627535555
2 ^3B1g -108.5574896056
3 ^3B1g -108.3875407600
1 ^1B1u -109.0170965860
2 ^1B1u -108.9356498650
3 ^1B1u -108.7677237112
1 ^3B1u -109.1370979880
2 ^3B1u -109.0896246204
3 ^3B1u -108.9218870217
1 ^1B2g -109.0537402484
2 ^1B2g -108.8422941589
3 ^1B2g -108.5986215066
1 ^3B2g -109.0889353211
2 ^3B2g -108.8878564910
3 ^3B2g -108.6142423730
1 ^1B3g -109.0537402484
2 ^1B3g -108.8422941589
3 ^1B3g -108.5986215066
1 ^3B3g -109.0889353211
2 ^3B3g -108.8878564910
3 ^3B3g -108.6142423730
1 ^1Au -109.0469550014
2 ^1Au -109.0170964190
3 ^1Au -108.4144913666
1 ^3Au -109.0896257961
2 ^3Au -109.0504204546
3 ^3Au -108.4188249511
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.2910943748
Total CCSD energy: -109.1444422343
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2858346 | 7.77795 | 62733.440 | 0.96 |
| ^1Ag | 2 | 0.3477214 | 9.46198 | 76316.032 | 0.03 |
| ^1Ag | 3 | 0.4218737 | 11.47977 | 92590.565 | 6.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4760012 | 12.95265 | 104470.187 | 8.77 |
| ^3Ag | 2 | 0.5149616 | 14.01282 | 113021.002 | 26.89 |
| ^3Ag | 3 | 0.5809988 | 15.80978 | 127514.497 | 93.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3739185 | 10.17484 | 82065.619 | 27.50 |
| ^1B3u | 2 | 0.4322235 | 11.76140 | 94862.087 | 0.05 |
| ^1B3u | 3 | 0.4767406 | 12.97277 | 104632.476 | 21.87 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3541672 | 9.63738 | 77730.705 | 3.07 |
| ^3B3u | 2 | 0.3683426 | 10.02311 | 80841.845 | 86.47 |
| ^3B3u | 3 | 0.4243715 | 11.54774 | 93138.771 | 50.09 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3739185 | 10.17484 | 82065.625 | 27.50 |
| ^1B2u | 2 | 0.4322235 | 11.76140 | 94862.091 | 0.05 |
| ^1B2u | 3 | 0.4767407 | 12.97277 | 104632.486 | 21.87 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3541672 | 9.63738 | 77730.706 | 3.07 |
| ^3B2u | 2 | 0.3683426 | 10.02311 | 80841.845 | 86.47 |
| ^3B2u | 3 | 0.4243715 | 11.54774 | 93138.771 | 50.09 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3477213 | 9.46198 | 76315.994 | 0.02 |
| ^1B1g | 2 | 0.4218747 | 11.47979 | 92590.796 | 3.68 |
| ^1B1g | 3 | 0.4259275 | 11.59008 | 93480.272 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2844024 | 7.73898 | 62419.113 | 0.21 |
| ^3B1g | 2 | 0.3444787 | 9.37374 | 75604.339 | 0.75 |
| ^3B1g | 3 | 0.4438927 | 12.07894 | 97423.197 | 8.52 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1925773 | 5.24030 | 42265.836 | 95.16 |
| ^1B1u | 2 | 0.3084644 | 8.39374 | 67700.109 | 95.43 |
| ^1B1u | 3 | 0.5791934 | 15.76066 | 127118.267 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0443455 | 1.20670 | 9732.721 | 99.43 |
| ^3B1u | 2 | 0.1142707 | 3.10946 | 25079.509 | 99.32 |
| ^3B1u | 3 | 0.3185345 | 8.66776 | 69910.241 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1924779 | 5.23759 | 42244.011 | 94.58 |
| ^1B2g | 2 | 0.3699808 | 10.06769 | 81201.392 | 95.96 |
| ^1B2g | 3 | 0.5958113 | 16.21285 | 130765.466 | 54.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1482077 | 4.03294 | 32527.837 | 98.81 |
| ^3B2g | 2 | 0.3214506 | 8.74712 | 70550.247 | 99.08 |
| ^3B2g | 3 | 0.6052772 | 16.47043 | 132842.991 | 84.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1924779 | 5.23759 | 42244.011 | 94.58 |
| ^1B3g | 2 | 0.3699808 | 10.06769 | 81201.392 | 95.96 |
| ^1B3g | 3 | 0.5958113 | 16.21285 | 130765.466 | 54.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1482077 | 4.03294 | 32527.837 | 98.81 |
| ^3B3g | 2 | 0.3214506 | 8.74712 | 70550.247 | 99.08 |
| ^3B3g | 3 | 0.6052772 | 16.47043 | 132842.991 | 84.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1694503 | 4.61098 | 37190.046 | 96.70 |
| ^1Au | 2 | 0.1925774 | 5.24030 | 42265.846 | 95.16 |
| ^1Au | 3 | 0.8150531 | 22.17872 | 178883.472 | 79.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1142705 | 3.10946 | 25079.465 | 99.32 |
| ^3Au | 2 | 0.1537437 | 4.18358 | 33742.832 | 98.89 |
| ^3Au | 3 | 0.7308548 | 19.88757 | 160404.094 | 3.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8586076495
2 ^1Ag -108.7967208049
3 ^1Ag -108.7225685728
1 ^3Ag -108.6684410336
2 ^3Ag -108.6294806525
3 ^3Ag -108.5634434294
1 ^1B3u -108.7705237574
2 ^1B3u -108.7122187594
3 ^1B3u -108.6677015918
1 ^3B3u -108.7902750775
2 ^3B3u -108.7760996808
3 ^3B3u -108.7200707636
1 ^1B2u -108.7705237327
2 ^1B2u -108.7122187388
3 ^1B2u -108.6677015448
1 ^3B2u -108.7902750762
2 ^3B2u -108.7760996818
3 ^3B2u -108.7200707633
1 ^1B1g -108.7967209789
2 ^1B1g -108.7225675226
3 ^1B1g -108.7185147727
1 ^3B1g -108.8600398269
2 ^3B1g -108.7999635153
3 ^3B1g -108.7005494844
1 ^1B1u -108.9518649119
2 ^1B1u -108.8359778404
3 ^1B1u -108.5652487859
1 ^3B1u -109.1000966931
2 ^3B1u -109.0301715826
3 ^3B1u -108.8259077351
1 ^1B2g -108.9519643563
2 ^1B2g -108.7744614675
3 ^1B2g -108.5486309245
1 ^3B2g -108.9962345023
2 ^3B2g -108.8229916516
3 ^3B2g -108.5391650245
1 ^1B3g -108.9519643563
2 ^1B3g -108.7744614675
3 ^1B3g -108.5486309245
1 ^3B3g -108.9962345023
2 ^3B3g -108.8229916516
3 ^3B3g -108.5391650245
1 ^1Au -108.9749919144
2 ^1Au -108.9518648679
3 ^1Au -108.3293891572
1 ^3Au -109.0301717828
2 ^3Au -108.9906985760
3 ^3Au -108.4135874009
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.1444422343
Total CC3 energy: -109.1978845493
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2196649 | 5.97739 | 48210.871 | 0.71 |
| ^1Ag | 2 | 0.2894955 | 7.87757 | 63536.923 | 0.02 |
| ^1Ag | 3 | 0.3467978 | 9.43685 | 76113.321 | 0.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3895132 | 10.59919 | 85488.263 | 3.43 |
| ^3Ag | 2 | 0.4253674 | 11.57484 | 93357.348 | 8.28 |
| ^3Ag | 3 | 0.5626208 | 15.30969 | 123480.991 | 85.41 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2958940 | 8.05169 | 64941.236 | 10.51 |
| ^1B3u | 2 | 0.3487551 | 9.49011 | 76542.901 | 0.04 |
| ^1B3u | 3 | 0.3932359 | 10.70049 | 86305.312 | 2.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2674368 | 7.27732 | 58695.587 | 2.35 |
| ^3B3u | 2 | 0.3036672 | 8.26320 | 66647.242 | 27.71 |
| ^3B3u | 3 | 0.3242440 | 8.82313 | 71163.322 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2958940 | 8.05169 | 64941.236 | 10.51 |
| ^1B2u | 2 | 0.3487551 | 9.49011 | 76542.901 | 0.04 |
| ^1B2u | 3 | 0.3932359 | 10.70049 | 86305.312 | 2.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2674368 | 7.27732 | 58695.585 | 2.35 |
| ^3B2u | 2 | 0.3036598 | 8.26300 | 66645.613 | 27.71 |
| ^3B2u | 3 | 0.3242479 | 8.82323 | 71164.180 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2894954 | 7.87757 | 63536.899 | 0.02 |
| ^1B1g | 2 | 0.3467956 | 9.43679 | 76112.839 | 0.36 |
| ^1B1g | 3 | 0.3575175 | 9.72855 | 78466.020 | 1.35 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2223326 | 6.04998 | 48796.361 | 0.20 |
| ^3B1g | 2 | 0.2740104 | 7.45620 | 60138.322 | 0.57 |
| ^3B1g | 3 | 0.3717939 | 10.11703 | 81599.327 | 2.88 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1685728 | 4.58710 | 36997.449 | 95.99 |
| ^1B1u | 2 | 0.2337950 | 6.36188 | 51312.062 | 96.37 |
| ^1B1u | 3 | 0.4755653 | 12.94079 | 104374.513 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0522056 | 1.42059 | 11457.800 | 99.37 |
| ^3B1u | 2 | 0.1077379 | 2.93170 | 23645.739 | 99.35 |
| ^3B1u | 3 | 0.3103507 | 8.44507 | 68114.104 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1803060 | 4.90638 | 39572.587 | 94.42 |
| ^1B2g | 2 | 0.3478603 | 9.46576 | 76346.520 | 95.71 |
| ^1B2g | 3 | 0.5290790 | 14.39697 | 116119.428 | 35.69 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1405768 | 3.82529 | 30853.040 | 98.76 |
| ^3B2g | 2 | 0.3069347 | 8.35212 | 67364.377 | 99.02 |
| ^3B2g | 3 | 0.5281579 | 14.37191 | 115917.258 | 19.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1803060 | 4.90638 | 39572.587 | 94.42 |
| ^1B3g | 2 | 0.3478603 | 9.46576 | 76346.520 | 95.71 |
| ^1B3g | 3 | 0.5290790 | 14.39697 | 116119.428 | 35.69 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1405768 | 3.82529 | 30853.040 | 98.76 |
| ^3B3g | 2 | 0.3069347 | 8.35212 | 67364.377 | 99.02 |
| ^3B3g | 3 | 0.5281579 | 14.37191 | 115917.258 | 19.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1484737 | 4.04018 | 32586.216 | 97.44 |
| ^1Au | 2 | 0.1685743 | 4.58714 | 36997.786 | 96.00 |
| ^1Au | 3 | 0.7480475 | 20.35541 | 164177.445 | 0.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1077365 | 2.93166 | 23645.425 | 99.35 |
| ^3Au | 2 | 0.1383929 | 3.76586 | 30373.739 | 98.89 |
| ^3Au | 3 | 0.6152763 | 16.74252 | 135037.532 | 1.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9782196565
2 ^1Ag -108.9083890251
3 ^1Ag -108.8510867401
1 ^3Ag -108.8083713607
2 ^3Ag -108.7725171701
3 ^3Ag -108.6352637523
1 ^1B3u -108.9019905037
2 ^1B3u -108.8491294265
3 ^1B3u -108.8046486081
1 ^3B3u -108.9304477768
2 ^3B3u -108.8942173665
3 ^3B3u -108.8736405958
1 ^1B2u -108.9019905037
2 ^1B2u -108.8491294265
3 ^1B2u -108.8046486081
1 ^3B2u -108.9304477829
2 ^3B2u -108.8942247893
3 ^3B2u -108.8736366824
1 ^1B1g -108.9083891328
2 ^1B1g -108.8510889349
3 ^1B1g -108.8403670509
1 ^3B1g -108.9755519667
2 ^3B1g -108.9238741890
3 ^3B1g -108.8260906578
1 ^1B1u -109.0293117667
2 ^1B1u -108.9640895918
3 ^1B1u -108.7223192719
1 ^3B1u -109.1456789723
2 ^3B1u -109.0901466362
3 ^3B1u -108.8875338512
1 ^1B2g -109.0175785740
2 ^1B2g -108.8500242049
3 ^1B2g -108.6688054996
1 ^3B2g -109.0573077554
2 ^3B2g -108.8909498587
3 ^3B2g -108.6697266572
1 ^1B3g -109.0175785740
2 ^1B3g -108.8500242049
3 ^1B3g -108.6688054996
1 ^3B3g -109.0573077554
2 ^3B3g -108.8909498587
3 ^3B3g -108.6697266572
1 ^1Au -109.0494108249
2 ^1Au -109.0293102317
3 ^1Au -108.4498370630
1 ^3Au -109.0901480644
2 ^3Au -109.0594916090
3 ^3Au -108.5826082778
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12598.284 3254.232
Date and time (Linux) : Wed Oct 9 09:30:38 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 29 minutes 59 seconds
Total wall time used in DALTON: 54 minutes 14 seconds
Date and time (Linux) : Wed Oct 9 09:30:38 2019
Host name : nazare078.cluster
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