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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 08:35:02 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 1.35000000 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 1.3500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.292993 0.000000 1.000000 0.000000
IC 14.292993 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35358.51 MHz ( 1.179433 cm-1)
@ Nuclear repulsion energy : 18.148148148148 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 0.34 seconds
Total CPU time used in HERMIT: 0.36 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.673981 -1.238035 -0.527111
Huckel EHT eigenvalues for symmetry : 2
-0.597090
Huckel EHT eigenvalues for symmetry : 3
-0.597090
Huckel EHT eigenvalues for symmetry : 5
-15.675137 -0.850721 -0.312615
Huckel EHT eigenvalues for symmetry : 6
-0.420310
Huckel EHT eigenvalues for symmetry : 7
-0.420310
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:35:02 2019
Host name : nazare073.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -108.597593500 1.89D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012486
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.756953684 3.16D-01 -1.59D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010308
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.762223944 7.32D-02 -5.27D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011931
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.762717365 1.54D-02 -4.93D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011277
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.762742263 3.12D-03 -2.49D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011390
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.762743326 4.04D-04 -1.06D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011357
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.762743341 4.12D-05 -1.48D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011359
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.762743341 6.97D-06 -1.94D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011359
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.762743341 5.84D-07 -5.63D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.762743340703 5.84D-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 -15.77353537 -1.26596145 -0.59068718 0.38822963 0.58310011
1.08163423 1.64335118 1.89424342 2.83484175 3.85522965
3.96703575 4.73214202 5.56728051 6.20159729 8.30665392
11.67783103
2 B3u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750
4.09740865 4.99965820 5.44167326
3 B2u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750
4.09740865 4.99965820 5.44167326
4 B1g 1.08163423 3.85522965 4.73214202
5 B1u -15.77261348 -0.87365064 0.31487356 0.54517018 0.81076973
1.39844982 1.82607476 1.96991458 4.04751249 4.60864742
4.78667054 4.91390605 6.07915838 8.80293996 10.13925733
11.78542200
6 B2g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395
4.93851216 5.59689683 5.93136501
7 B3g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395
4.93851216 5.59689683 5.93136501
8 Au 1.39844982 4.60864742 4.91390605
E(LUMO) : 0.02677818 au (symmetry 6)
- E(HOMO) : -0.50447378 au (symmetry 2)
------------------------------------------
gap : 0.53125196 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.157 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.762743340703
@ Nuclear repulsion: 18.148148148148
@ Electronic energy: -126.910891488851
@ Final gradient norm: 0.000000583690
Date and time (Linux) : Wed Oct 9 08:35:03 2019
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7047 -0.0079 0.0030 0.0220 -0.0403 -0.0000 0.2314
2 N :s -0.0097 0.6368 0.2239 -0.2305 -0.1205 -0.0000 1.1697
3 N :s 0.0027 0.0037 -0.0052 -0.5706 -0.0531 0.0000 -0.7079
4 N :s 0.0005 -0.0878 0.1406 2.2801 0.0362 0.0000 1.2869
5 N :pz -0.0037 -0.1885 0.6711 -0.1106 -0.0006 0.0000 -0.1222
6 N :pz 0.0026 0.0094 -0.0252 -0.0817 1.0347 -0.0000 0.7118
7 N :pz 0.0010 0.0403 -0.0459 0.0658 -1.1052 0.0000 -0.5726
8 N :dxx 0.0007 -0.0016 0.0020 -0.0622 0.0038 0.0067 -0.0924
9 N :dyy 0.0007 -0.0016 0.0020 -0.0622 0.0038 -0.0067 -0.0924
10 N :dzz 0.0009 0.0066 -0.0078 -0.0642 -0.0133 -0.0000 -0.0802
11 N :dxx 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 -0.3277 -0.7996
12 N :dyy 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 0.3277 -0.7996
13 N :dzz 0.0015 0.0120 -0.0212 -0.4311 -0.0654 -0.0000 -0.1688
14 N :fxxz -0.0001 0.0004 0.0003 0.0009 -0.0672 0.0068 -0.0417
15 N :fyyz -0.0001 0.0004 0.0003 0.0009 -0.0672 -0.0068 -0.0417
16 N :fzzz -0.0001 -0.0023 0.0028 0.0072 -0.0675 0.0000 -0.0357
Orbital 8 9 10 11 12 13
1 N :s -0.5398 -0.0235 -0.0000 0.0970 -0.0000 0.0772
2 N :s -2.5909 -0.1772 0.0000 0.1066 -0.0000 0.4002
3 N :s 0.6392 0.0093 -0.0000 -0.0572 0.0000 0.0495
4 N :s -0.2588 0.0786 0.0000 -0.2772 -0.0000 -0.3046
5 N :pz -0.3966 3.1068 0.0000 0.5165 -0.0000 0.5738
6 N :pz 1.0292 -4.4892 -0.0000 0.1772 0.0000 -3.4218
7 N :pz -0.2816 -0.3197 0.0000 -0.1375 -0.0000 0.4588
8 N :dxx 0.0983 0.0025 -0.0019 -0.1325 -0.4111 -0.2047
9 N :dyy 0.0983 0.0025 0.0019 -0.1325 0.4111 -0.2047
10 N :dzz 0.1020 -0.0189 -0.0000 0.2611 0.0000 0.3468
11 N :dxx 0.4229 0.0327 -0.0383 0.1633 0.1896 0.1720
12 N :dyy 0.4229 0.0327 0.0383 0.1633 -0.1896 0.1720
13 N :dzz 0.8253 0.0620 -0.0000 -0.1191 0.0000 -0.2480
14 N :fxxz -0.0726 0.2483 -0.3342 0.0646 0.0119 0.4108
15 N :fyyz -0.0726 0.2483 0.3342 0.0646 -0.0119 0.4108
16 N :fzzz -0.0472 0.3409 -0.0000 -0.2093 -0.0000 0.5015
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216
2 N :px -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632
3 N :px 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066
4 N :dxz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069
5 N :dxz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810
6 N :fxxx 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129
7 N :fxyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129
8 N :fxzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 -0.0000 0.1802
Orbital 8
1 N :px -0.8477
2 N :px 4.7962
3 N :px -0.2323
4 N :dxz 0.0322
5 N :dxz 0.0285
6 N :fxxx -0.6986
7 N :fxyy -0.6986
8 N :fxzz -0.6379
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216
2 N :py -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632
3 N :py 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066
4 N :dyz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069
5 N :dyz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810
6 N :fxxy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129
7 N :fyyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129
8 N :fyzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 0.0000 0.1802
Orbital 8
1 N :py -0.8477
2 N :py 4.7962
3 N :py -0.2323
4 N :dyz 0.0322
5 N :dyz 0.0285
6 N :fxxy -0.6986
7 N :fyyy -0.6986
8 N :fyzz -0.6379
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0134 0.0037 0.8222
2 N :dxy 0.6554 0.0765 -0.3793
3 N :fxyz -0.0136 0.6683 -0.0237
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7040 0.0017 0.0164 0.0005 0.1623 0.0000 -0.2907
2 N :s -0.0126 0.7059 -0.3436 0.0159 0.8367 0.0000 -1.4133
3 N :s 0.0036 0.0129 -0.1055 -0.4712 0.7895 0.0000 0.6511
4 N :s -0.0022 -0.0042 -1.1309 2.2205 -8.7158 -0.0000 1.0916
5 N :pz -0.0050 0.2323 0.4864 -0.6531 -0.3563 0.0000 -0.7519
6 N :pz 0.0078 -0.0211 -0.0880 -0.1200 -0.2367 -0.0000 -0.2108
7 N :pz 0.0032 -0.0254 1.3760 0.4479 3.7582 0.0000 -1.1842
8 N :dxx 0.0009 0.0021 -0.0196 -0.0495 0.0648 0.0060 0.0912
9 N :dyy 0.0009 0.0021 -0.0196 -0.0495 0.0648 -0.0060 0.0912
10 N :dzz 0.0009 -0.0009 0.0019 -0.0481 0.0904 0.0000 0.0552
11 N :dxx 0.0019 0.0050 -0.0559 -0.3144 0.6789 -0.3933 0.3302
12 N :dyy 0.0019 0.0050 -0.0559 -0.3144 0.6789 0.3933 0.3302
13 N :dzz 0.0003 0.0021 -0.1481 -0.5258 0.3927 0.0000 1.3829
16 N :fzzz -0.0002 0.0008 0.0163 0.0223 0.0390 0.0000 -0.0654
Orbital 8 9 10 11 12
1 N :s 0.3085 0.0548 -0.0000 0.0202 -0.0000
2 N :s 1.6915 0.2995 -0.0000 0.2199 -0.0000
3 N :s -1.0547 -0.3199 -0.0000 -0.0508 0.0000
4 N :s 6.3931 0.2112 0.0000 2.6300 0.0000
5 N :pz -0.3128 -2.4354 -0.0000 0.6825 -0.0000
6 N :pz 0.0774 4.1369 0.0000 -0.2154 0.0000
7 N :pz -2.3929 0.7854 -0.0000 -1.7628 0.0000
8 N :dxx -0.1213 -0.0142 -0.2071 0.1804 -0.3651
9 N :dyy -0.1213 -0.0142 0.2071 0.1804 0.3651
10 N :dzz -0.1355 -0.0709 -0.0000 -0.4024 0.0000
11 N :dxx -1.1570 -0.1889 0.0694 -0.3256 0.2427
12 N :dyy -1.1570 -0.1889 -0.0694 -0.3256 -0.2427
13 N :dzz -0.2831 -0.7274 -0.0000 0.7292 -0.0000
14 N :fxxz -0.0116 -0.0028 0.3226 -0.0867 -0.2065
15 N :fyyz -0.0116 -0.0028 -0.3226 -0.0867 0.2065
16 N :fzzz -0.0301 -0.3092 -0.0000 -0.2997 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7027 -0.2016 -0.4002 -3.1928 -0.0000 -0.0969 0.3500
2 N :px -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390
3 N :px 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233
4 N :dxz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927
5 N :dxz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287
6 N :fxxx 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924
7 N :fxyy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924
8 N :fxzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776
Orbital 8
1 N :px -1.6114
2 N :px 5.3617
3 N :px 0.0537
4 N :dxz 0.1769
5 N :dxz -0.7653
6 N :fxxx -0.7229
7 N :fxyy -0.7229
8 N :fxzz -0.1381
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7027 -0.2016 -0.4002 -3.1928 0.0000 -0.0969 0.3500
2 N :py -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390
3 N :py 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233
4 N :dyz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927
5 N :dyz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287
6 N :fxxy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924
7 N :fyyy 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924
8 N :fyzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776
Orbital 8
1 N :py -1.6114
2 N :py 5.3617
3 N :py 0.0537
4 N :dyz 0.1769
5 N :dyz -0.7653
6 N :fxxy -0.7229
7 N :fyyy -0.7229
8 N :fyzz -0.1381
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0119 -0.4141 0.7301
2 N :dxy 0.7867 0.1389 -0.4853
3 N :fxyz 0.0110 0.6451 0.4130
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:35:03 2019
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -109.2903456298453335
Iter. 1: Coupled cluster CC2 energy : -109.2888906690406543
Iter. 2: Coupled cluster CC2 energy : -109.3108309955320436
Iter. 3: Coupled cluster CC2 energy : -109.3167427218379828
Iter. 4: Coupled cluster CC2 energy : -109.3167559760469061
Iter. 5: Coupled cluster CC2 energy : -109.3167824331654145
Iter. 6: Coupled cluster CC2 energy : -109.3167938516578062
Iter. 7: Coupled cluster CC2 energy : -109.3167965540842772
Iter. 8: Coupled cluster CC2 energy : -109.3167968021812442
Iter. 9: Coupled cluster CC2 energy : -109.3167964945438086
Iter. 10: Coupled cluster CC2 energy : -109.3167965403865054
Iter. 11: Coupled cluster CC2 energy : -109.3167964990272480
Iter. 12: Coupled cluster CC2 energy : -109.3167964967240948
CC2 energy converged to within 0.10D-07 is -109.316796496724
Final 2-norm of the CC vector function: 5.81658130D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7627433407
Total MP2 energy: -109.2903456298
Total CC2 energy: -109.3167964967
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
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 0.6342032393 17.2575480117
2 0.7061498486 19.2153148405
3 0.7620927893 20.7375996942
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.682593257427115
@@ 1 2 -108.610646648106567
@@ 1 3 -108.554703707392022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8709 %
Double Excitation Contribution : 7.1291 %
||T1||/||T2|| : 3.6093
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 | | 0.948910 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.058482 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.058481 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.054224 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.115722 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.115722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192739
Printed all double excitations greater than 0.053401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3836 %
Double Excitation Contribution : 11.6164 %
||T1||/||T2|| : 2.7584
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 | | -0.904273 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | 0.081491 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.085966 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.161700 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.085966 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.161703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.188025
Printed all double excitations greater than 0.068166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4893 %
Double Excitation Contribution : 9.5107 %
||T1||/||T2|| : 3.0846
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 | | -0.668979 |
| 3 3 | 1 1 | 47 | | 0.668784 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.148170 |
| 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | 0.106016 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.148112 |
| 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | -0.105982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.190252
Printed all double excitations greater than 0.061679
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
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 0.6041059129 16.4385580989
2 0.6626170795 18.0307279338
3 0.7445018793 20.2589266834
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.712690583845259
@@ 1 2 -108.654179417245643
@@ 1 3 -108.572294617395755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4943 %
Double Excitation Contribution (+/-): 0.9157 % / 1.5900 %
||T1||/||T2|| : 6.2377
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 | | 0.956287 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.042226 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.042226 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.032398 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.055268 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.055268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8261 %
Double Excitation Contribution (+/-): 1.1254 % / 2.0485 %
||T1||/||T2|| : 5.5233
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 | | 0.891115 |
| 5 5 | 2 2 | 69 | | -0.242421 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.041504 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.053874 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.064956 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.041504 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.053874 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.064956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3488 %
Double Excitation Contribution (+/-): 1.6884 % / 0.9628 %
||T1||/||T2|| : 6.0596
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 | | -0.659624 |
| 3 3 | 1 1 | 47 | | -0.659624 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.032637 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.032637 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.106155 |
| 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | 0.037503 |
| 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | 0.037503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032565
*******************************************************************************
--------------------------
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. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4650501356 12.6546579157
2 0.6628507909 18.0370875447
3 0.7487118249 20.3734851291
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851746361160735
@@ 2 2 -108.653945705838879
@@ 2 3 -108.568084671852461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8799 %
Double Excitation Contribution : 15.1201 %
||T1||/||T2|| : 2.3693
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 | | 0.905505 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.089284 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.221910 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.181010 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.120952 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.081247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.184261
Printed all double excitations greater than 0.077769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0113 %
Double Excitation Contribution : 3.9887 %
||T1||/||T2|| : 4.9062
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 | | 0.977599 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.065608 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046535 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.041490 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.062577 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.067154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8919 %
Double Excitation Contribution : 8.1081 %
||T1||/||T2|| : 3.3665
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 | | -0.937056 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.081851 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.071085 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.094887 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.081416 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099330 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.097218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191721
Printed all double excitations greater than 0.056949
*******************************************************************************
--------------------------
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. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3885770325 10.5737189269
2 0.6385610614 17.3761303821
3 0.7382668802 20.0892637263
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.928219464211168
@@ 2 2 -108.678235435368336
@@ 2 3 -108.578529616536812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8181 %
Double Excitation Contribution (+/-): 0.8089 % / 2.3730 %
||T1||/||T2|| : 5.5161
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 | | 0.971945 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.044320 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.062599 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.061763 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.080631 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8164 %
Double Excitation Contribution (+/-): 0.3708 % / 0.8128 %
||T1||/||T2|| : 9.1373
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 | | 0.979095 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022737 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.026989 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.029190 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.027019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6400 %
Double Excitation Contribution (+/-): 0.9873 % / 2.3727 %
||T1||/||T2|| : 5.3630
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 | | -0.961057 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.036961 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038647 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.065421 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.047289 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.049727 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.047246 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (+) 7309 | 0.036883 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.039355 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048491 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036661
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4650501356 12.6546579157
2 0.6628507909 18.0370875447
3 0.7487118249 20.3734851291
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851746361160735
@@ 3 2 -108.653945705838879
@@ 3 3 -108.568084671852461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8799 %
Double Excitation Contribution : 15.1201 %
||T1||/||T2|| : 2.3693
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 | | 0.905505 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.120952 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.181010 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.221910 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.089284 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.081247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.184261
Printed all double excitations greater than 0.077769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0113 %
Double Excitation Contribution : 3.9887 %
||T1||/||T2|| : 4.9062
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 | | 0.977599 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046535 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.065608 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.041490 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.062577 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.067154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8919 %
Double Excitation Contribution : 8.1081 %
||T1||/||T2|| : 3.3665
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 | | -0.937056 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.071085 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.081851 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.081416 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.094887 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.097218 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191721
Printed all double excitations greater than 0.056949
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3885770325 10.5737189269
2 0.6385610614 17.3761303821
3 0.7382668802 20.0892637263
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.928219464211168
@@ 3 2 -108.678235435368336
@@ 3 3 -108.578529616536798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8181 %
Double Excitation Contribution (+/-): 0.8089 % / 2.3730 %
||T1||/||T2|| : 5.5161
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 | | 0.971945 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.080631 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.062599 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.044320 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037488 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.061763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8164 %
Double Excitation Contribution (+/-): 0.3708 % / 0.8128 %
||T1||/||T2|| : 9.1373
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 | | 0.979095 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022737 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.029190 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.027019 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.026989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6400 %
Double Excitation Contribution (+/-): 0.9873 % / 2.3727 %
||T1||/||T2|| : 5.3630
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 | | -0.961057 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.036961 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038647 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.049727 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.065421 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.039355 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.047246 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049820 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048491 |
| 8 6 1 1 | 3 3 3 3 | 9 19 | (+) 11017 | -0.036883 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.047289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036661
*******************************************************************************
--------------------------
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 0.7620923303 20.7375872038
2 0.7689393739 20.9239047364
3 1.0474478762 28.5025065991
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.554704166403198
@@ 4 2 -108.547857122859227
@@ 4 3 -108.269348620526031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4417 %
Double Excitation Contribution : 13.5583 %
||T1||/||T2|| : 2.5250
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 | | -0.653771 |
| 3 2 | 1 1 | 10 | | -0.653730 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.156175 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.133411 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.074527 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.156184 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.133419 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.074530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.185948
Printed all double excitations greater than 0.073643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7349 %
Double Excitation Contribution : 12.2651 %
||T1||/||T2|| : 2.6746
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 | | -0.658792 |
| 3 2 | 1 1 | 10 | | 0.658833 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.137037 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.137036 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.137027 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.137028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187334
Printed all double excitations greater than 0.070043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6271 %
Double Excitation Contribution : 85.3729 %
||T1||/||T2|| : 0.4139
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 | | -0.167532 |
| 2 3 | 2 1 | 18 | | -0.211414 |
| 3 2 | 1 1 | 10 | | -0.167531 |
| 3 2 | 2 1 | 11 | | -0.211413 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.477711 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.442377 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.477712 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.442380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.076491
Printed all double excitations greater than 0.184795
*******************************************************************************
--------------------------
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 0.7569252620 20.5969841234
2 0.7685260909 20.9126587362
3 1.0471028010 28.4931166245
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.559871234692537
@@ 4 2 -108.548270405775668
@@ 4 3 -108.269693695754384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8830 %
Double Excitation Contribution (+/-): 0.3622 % / 2.7547 %
||T1||/||T2|| : 5.5752
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 | | 0.692308 |
| 3 2 | 1 1 | 10 | | 0.692489 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.068866 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.057133 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.035354 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.068845 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.057118 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.035340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1805 %
Double Excitation Contribution (+/-): 0.3771 % / 3.4423 %
||T1||/||T2|| : 5.0181
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 | | 0.689779 |
| 3 2 | 1 1 | 10 | | -0.689772 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.083911 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.059430 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.039610 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.083912 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.059431 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1597 %
Double Excitation Contribution (+/-): 0.1198 % / 62.7205 %
||T1||/||T2|| : 0.7690
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 | | 0.245072 |
| 2 3 | 2 1 | 18 | | 0.351636 |
| 3 2 | 1 1 | 10 | | 0.245124 |
| 3 2 | 2 1 | 11 | | 0.351709 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.421178 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.367104 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.421088 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.367023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.121918
Printed all double excitations greater than 0.158544
*******************************************************************************
--------------------------
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. 43
Start vector guessed from diagonal
... selected element no. 51
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 0.2762598426 7.5174127184
2 0.4035128694 10.9801437225
3 0.5860770645 15.9479681792
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.040536654138421
@@ 5 2 -108.913283627339169
@@ 5 3 -108.730719432208559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2571 %
Double Excitation Contribution : 2.7429 %
||T1||/||T2|| : 5.9546
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 | | 0.692476 |
| 7 3 | 1 1 | 51 | | -0.692476 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.035037 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.035037 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.040925 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.040925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution : 3.3969 %
||T1||/||T2|| : 5.3328
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 | | -0.480480 |
| 5 1 | 2 3 | 30 | | 0.261864 |
| 6 2 | 1 1 | 43 | | 0.569029 |
| 7 3 | 1 1 | 51 | | 0.569029 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.050583 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.050583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9204 %
Double Excitation Contribution : 6.0796 %
||T1||/||T2|| : 3.9305
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 | | 0.865423 |
| 6 2 | 1 1 | 43 | | 0.251709 |
| 7 3 | 1 1 | 51 | | 0.251709 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.075101 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.102444 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.102444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.193825
Printed all double excitations greater than 0.049314
*******************************************************************************
--------------------------
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. 43
Start vector guessed from diagonal
... selected element no. 51
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 0.1641091431 4.4656369454
2 0.2086955725 5.6788954063
3 0.4648395280 12.6489269911
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.152687353617878
@@ 5 2 -109.108100924220381
@@ 5 3 -108.851956968770210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3918 %
Double Excitation Contribution (+/-): 0.2089 % / 0.3993 %
||T1||/||T2|| : 12.7838
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 | | 0.693607 |
| 7 3 | 1 1 | 51 | | 0.693607 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005095 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004660 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005096 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007545 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005911 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003738 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004660 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005096 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007545 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005911 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003738 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005095 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.012866 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006776 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004337 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004078 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003234 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.015011 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006835 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004434 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003249 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004108 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004402 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003249 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004108 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004402 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003823 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011659 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.012866 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009861 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004729 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003527 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011726 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006776 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.005193 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004337 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.015011 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006835 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004434 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004078 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003234 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004438 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004438 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009758 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003195 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003754 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009758 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003754 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003974 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003387 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003601 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003391 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005860 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003974 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004220 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006743 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.006298 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006424 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003508 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003578 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008891 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009996 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008195 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003578 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003282 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009996 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009758 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003754 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009758 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003195 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003754 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003387 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003601 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003391 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005860 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003974 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003974 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009996 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004220 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006743 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.006298 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006424 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003508 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008195 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009996 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003578 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003578 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008891 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003282 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.011659 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011726 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005193 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009861 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004729 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003823 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.003119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3561 %
Double Excitation Contribution (+/-): 0.1583 % / 0.4856 %
||T1||/||T2|| : 12.4219
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 | | 0.696567 |
| 7 3 | 1 1 | 51 | | -0.696567 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004768 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004677 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005454 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007702 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006114 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003803 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004677 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005454 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.007702 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006114 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003803 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004768 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.013053 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013701 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005521 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011771 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005400 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004011 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.015394 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.007076 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004458 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004157 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004737 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003370 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004300 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004228 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004157 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004737 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004300 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012421 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.013053 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011771 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005400 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003370 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004228 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007903 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013701 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004537 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005521 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015394 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.007076 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004458 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004011 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004120 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004120 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009677 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003304 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003761 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003743 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003516 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005765 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003541 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004203 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.007047 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.006250 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006661 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003451 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003937 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003552 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004771 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003524 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009914 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009677 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004003 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003238 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009677 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003304 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003761 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003743 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003516 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005765 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003541 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004003 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.004203 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.007047 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004771 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.006250 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006661 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | -0.003451 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003937 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009677 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003552 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003524 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.009914 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003238 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005144 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004824 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003259 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003668 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005088 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.005006 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005144 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004824 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.012421 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003259 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007903 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004537 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003668 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005088 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.005006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4686 %
Double Excitation Contribution (+/-): 0.5064 % / 1.0250 %
||T1||/||T2|| : 8.0188
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 | | 0.922925 |
| 5 1 | 2 3 | 30 | | -0.329381 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045311 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045311 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036322 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024750
*******************************************************************************
--------------------------
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 0.2429458613 6.6108931737
2 0.5428194908 14.7708697200
3 0.7668712342 20.8676277934
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.073850635436287
@@ 6 2 -108.773977005955800
@@ 6 3 -108.549925262523743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1839 %
Double Excitation Contribution : 5.8161 %
||T1||/||T2|| : 4.0241
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 | | 0.961069 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062363 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061520 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.126421 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194097
Printed all double excitations greater than 0.048233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3318 %
Double Excitation Contribution : 2.6682 %
||T1||/||T2|| : 6.0397
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 | | 0.931994 |
| 5 2 | 2 1 | 26 | | -0.281815 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8746 %
Double Excitation Contribution : 6.1254 %
||T1||/||T2|| : 3.9148
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 | | 0.263627 |
| 5 2 | 2 1 | 26 | | 0.927285 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.106119 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.068058 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.093252 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.068759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193778
Printed all double excitations greater than 0.049499
*******************************************************************************
--------------------------
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 0.2058661391 5.6019026077
2 0.4951362636 13.4733431050
3 0.7515669255 20.4511763694
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.110930357593944
@@ 6 2 -108.821660233127474
@@ 6 3 -108.565229571220542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4254 %
Double Excitation Contribution (+/-): 0.4914 % / 1.0832 %
||T1||/||T2|| : 7.9062
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 | | 0.980941 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026139 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040121 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.051356 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.040052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.1674 % / 0.5346 %
||T1||/||T2|| : 11.8936
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 | | 0.918589 |
| 5 2 | 2 1 | 26 | | -0.323473 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007433 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008259 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004529 |
| 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004115 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008259 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012948 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003883 |
| 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004112 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011070 |
| 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.004096 |
| 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.003843 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.004510 |
| 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.006533 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006185 |
| 7 2 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.003390 |
| 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004068 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003619 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.005843 |
| 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.004006 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005890 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016677 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004254 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004634 |
| 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.003739 |
| 5 1 1 2 | 9 7 3 1 | 37 28 | (-) 2305 | 0.003355 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.003947 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.003905 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007058 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.009193 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.003898 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.003454 |
| 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | 0.004285 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.003983 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004057 |
| 5 1 1 2 | 8 13 1 1 | 8 34 | (+) 2780 | 0.003369 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004636 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.004439 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006171 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.009269 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.004372 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.005884 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | -0.010776 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.008247 |
| 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004835 |
| 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003702 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.004441 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.004381 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004927 |
| 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004310 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.005420 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.007061 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | -0.010518 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | -0.012113 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.008377 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.007973 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004580 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.006280 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.009564 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.007575 |
| 6 1 1 1 | 5 11 1 3 | 5 37 | (-) 6437 | 0.003795 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004637 |
| 6 1 1 1 | 7 12 1 3 | 7 38 | (-) 6494 | -0.003489 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.004139 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.005004 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.006528 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009341 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.004400 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | -0.008422 |
| 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003858 |
| 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003841 |
| 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.006762 |
| 6 1 1 1 | 7 13 1 3 | 7 39 | (+) 6549 | -0.003478 |
| 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.004136 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004403 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004098 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004054 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004941 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003742 |
| 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003406 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005031 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | 0.006208 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003547 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006886 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009800 |
| 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | 0.003512 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.003899 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011319 |
| 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.004341 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.004380 |
| 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.003543 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | 0.004598 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | 0.003872 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.004338 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | 0.005610 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | -0.008261 |
| 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | -0.004544 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | 0.006405 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | 0.008251 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.003770 |
| 6 2 1 2 | 8 5 3 1 | 24 44 | (-) 6841 | 0.003442 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | 0.008763 |
| 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.003869 |
| 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003886 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.005272 |
| 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.003668 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005272 |
| 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004293 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.003621 |
| 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.004036 |
| 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.003421 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004941 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003742 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.004028 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.004861 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | 0.006845 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007969 |
| 7 2 1 3 | 3 2 1 1 | 3 18 | (+) 9845 | 0.003513 |
| 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003788 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.005839 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.007211 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.004529 |
| 6 3 3 1 | 3 2 1 3 | 20 16 | (-) 10987 | 0.003553 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003690 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.007801 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004037 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005611 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.011759 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (+) 11026 | 0.003517 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004232 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004725 |
| 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.003819 |
| 8 1 1 3 | 3 10 2 1 | 6 34 | (+) 11531 | 0.003369 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.004239 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004275 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004310 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.003904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5965 %
Double Excitation Contribution (+/-): 0.5690 % / 1.8345 %
||T1||/||T2|| : 6.3723
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 | | 0.317633 |
| 5 2 | 2 1 | 26 | | 0.663179 |
| 6 1 | 1 2 | 9 | | 0.615328 |
| 6 1 | 2 3 | 18 | | 0.204976 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060096 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.031251 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031006
*******************************************************************************
--------------------------
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 0.2429458613 6.6108931737
2 0.5428194908 14.7708697200
3 0.7668712342 20.8676277934
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.073850635436287
@@ 7 2 -108.773977005955800
@@ 7 3 -108.549925262523729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1839 %
Double Excitation Contribution : 5.8161 %
||T1||/||T2|| : 4.0241
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 | | 0.961069 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062363 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061520 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104720 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.126421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194097
Printed all double excitations greater than 0.048233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3318 %
Double Excitation Contribution : 2.6682 %
||T1||/||T2|| : 6.0397
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 | | 0.931994 |
| 5 3 | 2 1 | 29 | | -0.281815 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8746 %
Double Excitation Contribution : 6.1254 %
||T1||/||T2|| : 3.9148
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 | | 0.263627 |
| 5 3 | 2 1 | 29 | | 0.927285 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.093252 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.068759 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.106119 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.068058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193778
Printed all double excitations greater than 0.049499
*******************************************************************************
--------------------------
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 0.2058661391 5.6019026077
2 0.4951362636 13.4733431050
3 0.7515669255 20.4511763694
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.110930357593929
@@ 7 2 -108.821660233127460
@@ 7 3 -108.565229571220542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4254 %
Double Excitation Contribution (+/-): 0.4914 % / 1.0832 %
||T1||/||T2|| : 7.9062
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 | | 0.980941 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026139 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.040052 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.051356 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.1674 % / 0.5346 %
||T1||/||T2|| : 11.8936
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 | | 0.918589 |
| 5 3 | 2 1 | 29 | | -0.323473 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007433 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008259 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008259 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004529 |
| 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.004115 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012948 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003883 |
| 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004112 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | -0.005843 |
| 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.004006 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011070 |
| 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.004096 |
| 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.003843 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.004510 |
| 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.006533 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006185 |
| 7 3 3 1 | 7 5 1 3 | 57 19 | (-) 1569 | 0.003390 |
| 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004068 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003619 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005890 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.004239 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.009193 |
| 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.003454 |
| 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | 0.004285 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004057 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016677 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004254 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004634 |
| 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.003739 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (+) 2778 | -0.003369 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.003905 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007058 |
| 6 1 2 3 | 2 9 1 1 | 44 33 | (-) 2732 | 0.003355 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.003947 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004636 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004927 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.007061 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | -0.012113 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.007973 |
| 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.006280 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.004439 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006171 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004310 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003702 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.004372 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.005884 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | -0.010776 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.008247 |
| 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004835 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.009269 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.004441 |
| 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.004036 |
| 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.003421 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004941 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003742 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.004861 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.009564 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004098 |
| 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.004136 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004403 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.003899 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005272 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011319 |
| 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.004341 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004054 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004941 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003742 |
| 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003406 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.004380 |
| 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.003543 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | 0.004598 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | 0.003872 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.004338 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005031 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | 0.006208 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003547 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006886 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | 0.005610 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | -0.008261 |
| 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | -0.004544 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | -0.006845 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | 0.008251 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.005272 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.004028 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004637 |
| 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.006762 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.007575 |
| 5 2 3 2 | 8 2 1 1 | 35 41 | (-) 8282 | 0.003795 |
| 5 2 3 2 | 3 3 1 1 | 30 42 | (-) 8332 | -0.003489 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.004139 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.005004 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.006528 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009341 |
| 5 2 3 2 | 3 4 1 1 | 30 43 | (+) 8387 | -0.003478 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | 0.006405 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.004400 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | -0.008422 |
| 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003858 |
| 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003841 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007969 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009800 |
| 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | 0.003512 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | 0.008763 |
| 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003886 |
| 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.003668 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.003770 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (+) 8679 | -0.003513 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.003869 |
| 3 3 5 3 | 6 2 2 1 | 54 48 | (-) 8686 | 0.003442 |
| 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004293 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.003621 |
| 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.003904 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004275 |
| 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003788 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.007801 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (+) 11533 | 0.003369 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004037 |
| 7 1 2 2 | 1 9 1 1 | 10 30 | (-) 11411 | 0.003553 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003690 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.011759 |
| 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.003898 |
| 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.003819 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005611 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.004381 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (+) 11450 | 0.003517 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004232 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004725 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.003983 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004310 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.005839 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.005420 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | 0.010518 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.008377 |
| 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004580 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.004529 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.007211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5965 %
Double Excitation Contribution (+/-): 0.5690 % / 1.8345 %
||T1||/||T2|| : 6.3723
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 | | 0.317633 |
| 5 3 | 2 1 | 29 | | 0.663179 |
| 7 1 | 1 2 | 9 | | 0.615328 |
| 7 1 | 2 3 | 18 | | 0.204976 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060096 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.035498 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.031251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031006
*******************************************************************************
--------------------------
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 0.2493181117 6.7842909285
2 0.2762599488 7.5174156085
3 0.8920902119 24.2750095056
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.067478385004151
@@ 8 2 -109.040536547926962
@@ 8 3 -108.424706284837072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7276 %
Double Excitation Contribution : 2.2724 %
||T1||/||T2|| : 6.5579
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 | | -0.692941 |
| 7 2 | 1 1 | 10 | | 0.692946 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.030474 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.030475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2571 %
Double Excitation Contribution : 2.7429 %
||T1||/||T2|| : 5.9546
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 | | 0.692479 |
| 7 2 | 1 1 | 10 | | 0.692474 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.040923 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.040923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1309 %
Double Excitation Contribution : 6.8691 %
||T1||/||T2|| : 3.6821
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 | | 0.676697 |
| 7 2 | 2 1 | 11 | | 0.676690 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.077844 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.091666 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.091661 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.077847 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.057269 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.057274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052418
*******************************************************************************
--------------------------
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 0.2086948866 5.6788767406
2 0.2465037751 6.7077089337
3 0.8859930023 24.1090959921
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.108101610171317
@@ 8 2 -109.070292721614862
@@ 8 3 -108.430803494454949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3561 %
Double Excitation Contribution (+/-): 0.1583 % / 0.4856 %
||T1||/||T2|| : 12.4218
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 | | 0.696566 |
| 7 2 | 1 1 | 10 | | 0.696570 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004768 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004768 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007703 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006114 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003803 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007702 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006114 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003803 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006623 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003338 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.012976 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009600 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004781 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004678 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005454 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004677 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005454 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.015471 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.011176 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.005199 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004959 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.012421 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.015471 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007903 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.011176 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004537 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.005199 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.012976 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009600 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004781 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006623 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003338 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004959 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.004120 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.004120 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009677 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003761 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003304 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003743 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003516 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005765 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003542 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.004203 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.007046 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004770 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003523 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009913 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.006251 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006661 |
| 6 1 1 3 | 6 1 3 1 | 22 25 | (+) 3778 | 0.003451 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004004 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005088 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003937 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003553 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003238 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009677 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003304 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009677 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003761 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003542 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003743 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003516 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005765 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.004203 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.007046 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.006251 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006661 |
| 7 1 1 2 | 8 7 2 1 | 16 28 | (+) 6852 | 0.003451 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004770 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003937 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004003 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005088 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009678 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003553 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003524 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009914 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003238 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005144 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004824 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003668 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004157 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004737 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005001 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004010 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.005006 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006958 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003425 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.012421 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007903 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004537 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005144 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004824 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003668 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003425 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004010 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006958 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005001 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.005006 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004157 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1529 %
Double Excitation Contribution (+/-): 0.1914 % / 0.6558 %
||T1||/||T2|| : 10.8187
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 | | 0.697879 |
| 7 2 | 1 1 | 10 | | -0.697863 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.020340 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.020340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2080 %
Double Excitation Contribution (+/-): 0.3513 % / 1.4407 %
||T1||/||T2|| : 7.4029
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 | | 0.692223 |
| 7 2 | 2 1 | 11 | | 0.692119 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.033699 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.040583 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.040581 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.033701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
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 : -109.3167964967240948
Iter. 1: Coupled cluster CCSD energy : -109.1763277050301326
Iter. 2: Coupled cluster CCSD energy : -109.2257089977243254
Iter. 3: Coupled cluster CCSD energy : -109.2305502259199415
Iter. 4: Coupled cluster CCSD energy : -109.2348281109480013
Iter. 5: Coupled cluster CCSD energy : -109.2358685269716574
Iter. 6: Coupled cluster CCSD energy : -109.2360839026090815
Iter. 7: Coupled cluster CCSD energy : -109.2361492926495146
Iter. 8: Coupled cluster CCSD energy : -109.2361652953810847
Iter. 9: Coupled cluster CCSD energy : -109.2361644242439667
Iter. 10: Coupled cluster CCSD energy : -109.2361650932203503
Iter. 11: Coupled cluster CCSD energy : -109.2361645177779081
Iter. 12: Coupled cluster CCSD energy : -109.2361647903262281
Iter. 13: Coupled cluster CCSD energy : -109.2361646692734212
Iter. 14: Coupled cluster CCSD energy : -109.2361647044846507
Iter. 15: Coupled cluster CCSD energy : -109.2361647128425659
CCSD energy converged to within 0.10D-07 is -109.236164712843
Final 2-norm of the CC vector function: 7.29783851D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.3167964967
Total CCSD energy: -109.2361647128
+--------------------------------------------+
! 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 0.3892115906 10.5909861295
2 0.4505023574 12.2587927360
3 0.5294473669 14.4069957203
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.846953122289690
@@ 1 2 -108.785662355393242
@@ 1 3 -108.706717345919827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0974 %
Double Excitation Contribution : 98.9026 %
||T1||/||T2|| : 0.1053
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 | | 0.062987 |
| 2 2 | 2 1 | 41 | | -0.024824 |
| 3 3 | 1 1 | 47 | | 0.062987 |
| 3 3 | 2 1 | 48 | | -0.024823 |
| 5 5 | 1 2 | 68 | | -0.032987 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.385277 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.385278 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.764315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.020951
Printed all double excitations greater than 0.198900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0264 %
Double Excitation Contribution : 99.9736 %
||T1||/||T2|| : 0.0162
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 | | 0.011485 |
| 3 3 | 5 1 | 51 | | 0.011485 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281591 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.563191 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281594 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281594 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.563191 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.003248
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2856 %
Double Excitation Contribution : 96.7144 %
||T1||/||T2|| : 0.1843
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 | | -0.120794 |
| 2 2 | 2 1 | 41 | | 0.039945 |
| 3 3 | 1 1 | 47 | | 0.120794 |
| 3 3 | 2 1 | 48 | | -0.039945 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.255698 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.255697 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.617669 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.617668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.036253
Printed all double excitations greater than 0.196687
--------------------------
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 0.5813067096 15.8181602191
2 0.6133779867 16.6908640622
3 0.6531431261 17.7729285474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.654858003230359
@@ 1 2 -108.622786726135558
@@ 1 3 -108.583021586778599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9762 %
Double Excitation Contribution (+/-): 70.9190 % / 10.1048 %
||T1||/||T2|| : 0.4839
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 | | 0.261879 |
| 3 3 | 1 1 | 47 | | 0.261879 |
| 5 5 | 1 2 | 68 | | 0.183191 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.799728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9002
Printed all single excitations greater than 0.087123
Printed all double excitations greater than 0.180026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2841 %
Double Excitation Contribution (+/-): 0.3411 % / 1.3749 %
||T1||/||T2|| : 7.5682
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 | | 0.960877 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.041004 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.041004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5272 %
Double Excitation Contribution (+/-): 0.9314 % / 8.5414 %
||T1||/||T2|| : 3.0914
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 | | 0.874524 |
| 5 5 | 2 2 | 69 | | -0.280969 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.064252 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.064252 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.068972 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.163095 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.163095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.190292
Printed all double excitations greater than 0.061556
*******************************************************************************
--------------------------
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 0.4228073481 11.5051731955
2 0.5491333361 14.9426781912
3 0.5842760278 15.8989594769
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.813357364760179
@@ 2 2 -108.687031376739569
@@ 2 3 -108.651888685049599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4097 %
Double Excitation Contribution : 45.5903 %
||T1||/||T2|| : 1.0925
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 | | 0.724515 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.506951 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.178354 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.331134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.147526
Printed all double excitations greater than 0.135041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1670 %
Double Excitation Contribution : 63.8330 %
||T1||/||T2|| : 0.7527
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 | | 0.592901 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.295169 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.353357 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.578350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.120278
Printed all double excitations greater than 0.159791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6810 %
Double Excitation Contribution : 87.3190 %
||T1||/||T2|| : 0.3811
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 | | -0.160697 |
| 2 1 | 1 3 | 15 | | -0.086915 |
| 6 5 | 1 2 | 46 | | 0.300457 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.480592 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.193581 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.733408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.071221
Printed all double excitations greater than 0.186889
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3763271307 10.2403821409
2 0.4488655835 12.2142538518
3 0.5098449504 13.8735868317
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.859837582186429
@@ 2 2 -108.787299129322534
@@ 2 3 -108.726319762484565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6955 %
Double Excitation Contribution (+/-): 0.1275 % / 4.1770 %
||T1||/||T2|| : 4.7150
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 | | 0.964864 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.046694 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.048173 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.123479 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.093593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3138 %
Double Excitation Contribution (+/-): 12.3053 % / 84.3809 %
||T1||/||T2|| : 0.1851
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 | | -0.047530 |
| 2 1 | 1 3 | 15 | | 0.145083 |
| 2 1 | 2 3 | 16 | | -0.047664 |
| 6 5 | 1 2 | 46 | | 0.067541 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.608847 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.338917 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.644314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.036408
Printed all double excitations greater than 0.196658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5306 %
Double Excitation Contribution (+/-): 37.7102 % / 47.7592 %
||T1||/||T2|| : 0.4123
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 | | 0.371045 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.598747 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.519427 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.413188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.076238
Printed all double excitations greater than 0.184899
*******************************************************************************
--------------------------
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 0.4228073481 11.5051731955
2 0.5491333361 14.9426781912
3 0.5842760278 15.8989594769
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.813357364760179
@@ 3 2 -108.687031376739569
@@ 3 3 -108.651888685049599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4097 %
Double Excitation Contribution : 45.5903 %
||T1||/||T2|| : 1.0925
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 | | 0.724515 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.178354 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.506951 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.331134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.147526
Printed all double excitations greater than 0.135041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1670 %
Double Excitation Contribution : 63.8330 %
||T1||/||T2|| : 0.7527
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 | | 0.592901 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.295169 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.578350 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.353357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.120278
Printed all double excitations greater than 0.159791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6810 %
Double Excitation Contribution : 87.3190 %
||T1||/||T2|| : 0.3811
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 | | -0.160697 |
| 3 1 | 1 3 | 15 | | -0.086915 |
| 7 5 | 1 2 | 46 | | 0.300457 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.193581 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.480592 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.733408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.071221
Printed all double excitations greater than 0.186889
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3763271307 10.2403821409
2 0.4488655835 12.2142538518
3 0.5098449504 13.8735868317
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.859837582186429
@@ 3 2 -108.787299129322534
@@ 3 3 -108.726319762484579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6955 %
Double Excitation Contribution (+/-): 0.1275 % / 4.1770 %
||T1||/||T2|| : 4.7150
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 | | 0.964864 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.123479 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.048173 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.046694 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.093593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3138 %
Double Excitation Contribution (+/-): 12.3053 % / 84.3809 %
||T1||/||T2|| : 0.1851
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 | | -0.047530 |
| 3 1 | 1 3 | 15 | | 0.145083 |
| 3 1 | 2 3 | 16 | | -0.047664 |
| 7 5 | 1 2 | 46 | | 0.067541 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.608847 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.338917 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.644314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.036408
Printed all double excitations greater than 0.196658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5306 %
Double Excitation Contribution (+/-): 37.7102 % / 47.7592 %
||T1||/||T2|| : 0.4123
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 | | 0.371045 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.519427 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.598747 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.413188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.076238
Printed all double excitations greater than 0.184899
*******************************************************************************
--------------------------
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 0.5294473368 14.4069948998
2 0.5332595363 14.5107301251
3 0.5747424521 15.6395376859
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.706717376073513
@@ 4 2 -108.702905176571306
@@ 4 3 -108.661422260741773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7267 %
Double Excitation Contribution : 98.2733 %
||T1||/||T2|| : 0.1326
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 | | 0.087566 |
| 2 3 | 2 1 | 18 | | -0.028958 |
| 3 2 | 1 1 | 10 | | 0.087567 |
| 3 2 | 2 1 | 11 | | -0.028958 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.633036 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.262306 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.633186 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.262456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.026281
Printed all double excitations greater than 0.198266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2202 %
Double Excitation Contribution : 94.7798 %
||T1||/||T2|| : 0.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.151828 |
| 2 3 | 2 1 | 18 | | -0.050926 |
| 3 2 | 1 1 | 10 | | 0.151828 |
| 3 2 | 2 1 | 11 | | -0.050926 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.225737 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.608488 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.225625 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.608600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.045696
Printed all double excitations greater than 0.194710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4545 %
Double Excitation Contribution : 92.5455 %
||T1||/||T2|| : 0.2838
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 | | 0.184251 |
| 3 2 | 1 1 | 10 | | -0.184251 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.461670 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.461665 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.461670 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.461665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.054606
Printed all double excitations greater than 0.192401
*******************************************************************************
--------------------------
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 0.3874623206 10.5433860733
2 0.4466427887 12.1537685270
3 0.5506459551 14.9838386471
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.848702392221298
@@ 4 2 -108.789521924177990
@@ 4 3 -108.685518757772201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3011 %
Double Excitation Contribution (+/-): 0.0728 % / 99.6261 %
||T1||/||T2|| : 0.0550
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 | | -0.035681 |
| 3 2 | 1 1 | 10 | | -0.035681 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492248 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.482272 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492248 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.482272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.010974
Printed all double excitations greater than 0.199699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1959 %
Double Excitation Contribution (+/-): 0.1738 % / 98.6302 %
||T1||/||T2|| : 0.1100
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 | | 0.073616 |
| 3 2 | 1 1 | 10 | | -0.073616 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.500266 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.470472 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.500266 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.470472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.021872
Printed all double excitations greater than 0.198800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2201 %
Double Excitation Contribution (+/-): 4.8577 % / 79.9222 %
||T1||/||T2|| : 0.4237
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 | | -0.259056 |
| 2 3 | 2 1 | 18 | | 0.089141 |
| 3 2 | 1 1 | 10 | | 0.259056 |
| 3 2 | 2 1 | 11 | | -0.089141 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.380025 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.369975 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.396354 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.369975 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.396354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.078026
Printed all double excitations greater than 0.184152
*******************************************************************************
--------------------------
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 0.2270004556 6.1769966124
2 0.3857016455 10.4954756660
3 0.6094262377 16.5833315009
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.009164257269958
@@ 5 2 -108.850463067348002
@@ 5 3 -108.626738475172900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6982 %
Double Excitation Contribution : 4.3018 %
||T1||/||T2|| : 4.7166
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 | | 0.686007 |
| 7 3 | 1 1 | 51 | | -0.686007 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.059825 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.048204 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.059825 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.048204 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.045522 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055349 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.045522 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195651
Printed all double excitations greater than 0.041481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9857 %
Double Excitation Contribution : 4.0143 %
||T1||/||T2|| : 4.8899
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 | | -0.512431 |
| 5 1 | 2 3 | 30 | | 0.292577 |
| 6 2 | 1 1 | 43 | | 0.542820 |
| 7 3 | 1 1 | 51 | | 0.542820 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.040881 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.040881 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050087 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7575 %
Double Excitation Contribution : 6.2425 %
||T1||/||T2|| : 3.8755
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 | | 0.818581 |
| 6 2 | 1 1 | 43 | | 0.281919 |
| 7 3 | 1 1 | 51 | | 0.281919 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.066283 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.077628 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.077628 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.054346 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.056301 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.054346 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.056301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.193657
Printed all double excitations greater than 0.049970
*******************************************************************************
--------------------------
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 0.0984756148 2.6796577902
2 0.1569748141 4.2715019772
3 0.4433226676 12.0634234361
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.137689098022179
@@ 5 2 -109.079189898764923
@@ 5 3 -108.792842045277311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4169 %
Double Excitation Contribution (+/-): 0.1665 % / 0.4166 %
||T1||/||T2|| : 13.0573
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 | | 0.693287 |
| 7 3 | 1 1 | 51 | | 0.693287 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005387 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003588 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004675 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006897 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005555 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003327 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003588 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004675 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006897 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005555 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003327 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005387 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005786 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003405 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004664 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003758 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003380 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003118 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008084 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003770 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004340 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004770 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003405 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003380 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003770 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003118 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004340 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004770 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003446 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009031 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005786 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008933 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004004 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003057 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009961 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003947 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008084 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004664 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003758 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004243 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004243 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003705 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011459 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003702 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003742 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004003 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011459 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004003 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005399 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004264 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004258 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003169 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003533 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003678 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003184 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003259 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006990 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003388 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003981 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005399 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003182 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005858 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004879 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005660 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003256 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003924 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013385 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003953 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011908 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003260 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003256 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007960 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003924 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004037 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004135 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011908 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011459 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004003 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003705 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011459 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003702 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003742 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004003 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004264 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004258 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003169 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003533 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003678 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003184 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003259 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006990 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005399 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003388 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003981 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005399 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003182 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003256 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011908 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005858 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004879 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005660 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003256 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007960 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011908 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003260 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003924 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003924 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013385 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003953 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004037 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004135 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009031 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009961 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003947 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008933 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004004 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003446 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3314 %
Double Excitation Contribution (+/-): 0.0918 % / 0.5768 %
||T1||/||T2|| : 12.1887
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 | | 0.696184 |
| 7 3 | 1 1 | 51 | | -0.696184 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.016860 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.016860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6386 %
Double Excitation Contribution (+/-): 0.2207 % / 1.1408 %
||T1||/||T2|| : 8.5119
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 | | 0.904598 |
| 5 1 | 2 3 | 30 | | -0.371173 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.036500 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.036500 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.023874 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.023874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023336
*******************************************************************************
--------------------------
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 0.2245564105 6.1104907616
2 0.4953920512 13.4803034387
3 0.6723293340 18.2950118233
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.011608302389675
@@ 6 2 -108.740772661682286
@@ 6 3 -108.563835378834511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4061 %
Double Excitation Contribution : 5.5939 %
||T1||/||T2|| : 4.1081
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 | | 0.962274 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053325 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049767 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130807 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.078016 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.050625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6369 %
Double Excitation Contribution : 4.3631 %
||T1||/||T2|| : 4.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.911187 |
| 5 2 | 2 1 | 26 | | -0.307788 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.077425 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4671 %
Double Excitation Contribution : 48.5329 %
||T1||/||T2|| : 1.0298
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 | | -0.677625 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.507883 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180885 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.355326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.143481
Printed all double excitations greater than 0.139331
*******************************************************************************
--------------------------
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 0.1804934722 4.9114772193
2 0.4466535623 12.1540616916
3 0.6696997220 18.2234564417
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.055671240646447
@@ 6 2 -108.789511150576644
@@ 6 3 -108.566464990805159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.2056 % / 1.0504 %
||T1||/||T2|| : 8.8668
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 | | 0.981865 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.023782 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030990 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046437 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023997 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.022598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0429 %
Double Excitation Contribution (+/-): 0.1292 % / 0.8279 %
||T1||/||T2|| : 10.1724
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 | | 0.907845 |
| 5 2 | 2 1 | 26 | | -0.349145 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.029376 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0901 %
Double Excitation Contribution (+/-): 2.9666 % / 30.9432 %
||T1||/||T2|| : 1.3961
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 | | 0.780142 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.268551 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.160543 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.426641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.162592
Printed all double excitations greater than 0.116464
*******************************************************************************
--------------------------
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 0.2245564105 6.1104907616
2 0.4953920512 13.4803034387
3 0.6723293340 18.2950118233
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.011608302389675
@@ 7 2 -108.740772661682271
@@ 7 3 -108.563835378834511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4061 %
Double Excitation Contribution : 5.5939 %
||T1||/||T2|| : 4.1081
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 | | 0.962274 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053325 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049767 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.078016 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130807 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.050625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6369 %
Double Excitation Contribution : 4.3631 %
||T1||/||T2|| : 4.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.911187 |
| 5 3 | 2 1 | 29 | | -0.307788 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.077425 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.049079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4671 %
Double Excitation Contribution : 48.5329 %
||T1||/||T2|| : 1.0298
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 | | -0.677625 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180885 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.507883 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.355326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.143481
Printed all double excitations greater than 0.139331
*******************************************************************************
--------------------------
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 0.1804934722 4.9114772193
2 0.4466535623 12.1540616916
3 0.6696997220 18.2234564417
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.055671240646447
@@ 7 2 -108.789511150576629
@@ 7 3 -108.566464990805159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7440 %
Double Excitation Contribution (+/-): 0.2056 % / 1.0504 %
||T1||/||T2|| : 8.8668
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 | | 0.981865 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.023782 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.022598 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046437 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030990 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0429 %
Double Excitation Contribution (+/-): 0.1292 % / 0.8279 %
||T1||/||T2|| : 10.1724
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 | | 0.907845 |
| 5 3 | 2 1 | 29 | | -0.349145 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.029376 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.024113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0901 %
Double Excitation Contribution (+/-): 2.9666 % / 30.9432 %
||T1||/||T2|| : 1.3961
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 | | 0.780142 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.160543 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.268551 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.426641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.162592
Printed all double excitations greater than 0.116464
*******************************************************************************
--------------------------
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 0.2054531154 5.5906636593
2 0.2270005251 6.1769985051
3 0.8464987310 23.0344022038
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.030711597480462
@@ 8 2 -109.009164187714205
@@ 8 3 -108.389665981793740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0462 %
Double Excitation Contribution : 2.9538 %
||T1||/||T2|| : 5.7319
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 | | -0.689997 |
| 7 2 | 1 1 | 10 | | 0.689997 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009787 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009787 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.013263 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010489 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.013263 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010489 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013283 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012583 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.033006 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018754 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.008451 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009222 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008970 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008970 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.027458 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024039 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009658 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009222 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014044 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.015125 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012583 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.027458 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024039 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009658 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009222 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.033006 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018754 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.008451 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009222 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014044 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013283 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.015125 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007437 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007437 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022992 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007967 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022992 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007967 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007939 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007150 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007224 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013423 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010265 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010265 |
| 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.007348 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011371 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011371 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007101 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007101 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007913 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024092 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007913 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007750 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008649 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024092 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022992 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007967 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022992 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007967 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010265 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007939 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007150 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007224 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013423 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010265 |
| 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.007348 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007101 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011371 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011371 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007101 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024092 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024092 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007913 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007913 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007750 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008649 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012583 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.021395 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.016054 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009222 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009933 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016836 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009081 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.015847 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014044 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018677 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.021339 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | 0.007124 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009222 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007266 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007070 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.021395 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.016054 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012583 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009222 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.015847 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.021339 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | -0.007124 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009222 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009081 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018677 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016836 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014044 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007266 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009933 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.006875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6983 %
Double Excitation Contribution : 4.3017 %
||T1||/||T2|| : 4.7166
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 | | 0.686007 |
| 7 2 | 1 1 | 10 | | 0.686007 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.045523 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.055348 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.045523 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.055348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195651
Printed all double excitations greater than 0.041481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8014 %
Double Excitation Contribution : 17.1986 %
||T1||/||T2|| : 2.1942
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 | | 0.636589 |
| 7 2 | 2 1 | 11 | | 0.636586 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.098819 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.122109 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.122109 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.098820 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.084846 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.084846 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.134642 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.113334 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.134643 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.113334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.181990
Printed all double excitations greater than 0.082943
*******************************************************************************
--------------------------
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 0.1569744635 4.2714924379
2 0.1940998640 5.2817259748
3 0.7534761235 20.5031282895
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.079190249326274
@@ 8 2 -109.042064848827692
@@ 8 3 -108.482688589344207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3314 %
Double Excitation Contribution (+/-): 0.0918 % / 0.5768 %
||T1||/||T2|| : 12.1885
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 | | 0.696184 |
| 7 2 | 1 1 | 10 | | 0.696184 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005307 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005307 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007173 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005524 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003432 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007173 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005524 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003432 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006983 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009175 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007492 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.003682 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004725 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.003682 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004725 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014889 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009340 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004056 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004101 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014889 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009340 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004056 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009175 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007492 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006983 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004101 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003948 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003948 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011678 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004071 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003695 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003764 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003785 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003824 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003912 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003278 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003796 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003507 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003290 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006790 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004904 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003687 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003898 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005805 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005588 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013899 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004010 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004102 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005498 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003533 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004163 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003438 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005012 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003297 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003287 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003963 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003931 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003846 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004097 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011787 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003695 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003764 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003785 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011678 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004071 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004904 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003824 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003912 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003278 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003796 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003507 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003290 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006790 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003687 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003898 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003287 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005805 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004102 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005498 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003438 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003533 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005588 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003963 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004163 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005012 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003297 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011787 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003931 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013899 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004010 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003846 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004097 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005297 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006305 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.008564 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006464 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004833 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004168 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005017 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005282 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004496 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003404 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006950 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003435 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008738 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006847 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003677 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003528 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.008564 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006464 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005297 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006305 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004833 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006847 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004496 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003435 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008738 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005282 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003404 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006950 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003677 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004168 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005017 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9257 %
Double Excitation Contribution (+/-): 0.1098 % / 0.9645 %
||T1||/||T2|| : 9.5958
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 | | 0.696470 |
| 7 2 | 1 1 | 10 | | -0.696470 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.022583 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.027674 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.022583 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.027674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2772 %
Double Excitation Contribution (+/-): 0.6004 % / 96.1225 %
||T1||/||T2|| : 0.1841
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 | | 0.073510 |
| 6 3 | 2 1 | 19 | | -0.040585 |
| 7 2 | 2 1 | 11 | | -0.040585 |
| 8 1 | 1 3 | 7 | | -0.150897 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.675237 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.675237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.036206
Printed all double excitations greater than 0.196696
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 : -109.2361647128425659
Iter. 1: Coupled cluster CC3 energy : -109.2848486721696872
Iter. 2: Coupled cluster CC3 energy : -109.2734835233240887
Iter. 3: Coupled cluster CC3 energy : -109.2751472583915699
Iter. 4: Coupled cluster CC3 energy : -109.2755994766542500
Iter. 5: Coupled cluster CC3 energy : -109.2757837073280740
Iter. 6: Coupled cluster CC3 energy : -109.2758860982951461
Iter. 7: Coupled cluster CC3 energy : -109.2759126853141254
Iter. 8: Coupled cluster CC3 energy : -109.2759191121607785
Iter. 9: Coupled cluster CC3 energy : -109.2759200857804132
Iter. 10: Coupled cluster CC3 energy : -109.2759198877909057
Iter. 11: Coupled cluster CC3 energy : -109.2759201761984116
Iter. 12: Coupled cluster CC3 energy : -109.2759201584359232
Iter. 13: Coupled cluster CC3 energy : -109.2759201806978240
Iter. 14: Coupled cluster CC3 energy : -109.2759201844308876
CC3 energy converged to within 0.10D-07 is -109.275920184431
Final 2-norm of the CC vector function: 4.19678368D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.2361647128
Total CC3 energy: -109.2759201844
+--------------------------------------------+
! 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= 0.529447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3071986998 8.3593018485
2 0.3777109334 10.2780373304
3 0.4388979568 11.9430209303
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.968721484651255
@@ 1 2 -108.898209250983044
@@ 1 3 -108.837022227674694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7355 %
Double Excitation Contribution : 99.2645 %
||T1||/||T2|| : 0.0861
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 | | -0.019505 |
| 2 2 | 1 1 | 40 | | 0.052009 |
| 2 2 | 2 1 | 41 | | -0.021143 |
| 3 3 | 1 1 | 47 | | 0.052009 |
| 3 3 | 2 1 | 48 | | -0.021143 |
| 5 5 | 1 2 | 68 | | -0.018674 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.379787 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.379787 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.017153
Printed all double excitations greater than 0.199263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0249 %
Double Excitation Contribution : 99.9751 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011167 |
| 3 3 | 5 1 | 51 | | 0.011167 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281428 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.562857 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281428 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281429 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.562858 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.003159
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1707 %
Double Excitation Contribution : 99.8293 %
||T1||/||T2|| : 0.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | -0.014136 |
| 2 2 | 1 1 | 40 | | 0.022679 |
| 2 2 | 2 1 | 41 | | -0.011112 |
| 3 3 | 1 1 | 47 | | -0.022679 |
| 3 3 | 2 1 | 48 | | 0.011112 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.214210 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.214210 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.615655 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.615655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.008262
Printed all double excitations greater than 0.199829
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= 0.438898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310035 8.436475
2 0.380262 10.347465
3 0.442543 12.042202
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= 0.442543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309928 8.433558
2 0.380163 10.344765
3 0.442404 12.038438
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= 0.442404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309932 8.433668
2 0.380167 10.344868
3 0.442410 12.038579
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.833510516945125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7467 %
Double Excitation Contribution : 99.2533 %
||T1||/||T2|| : 0.0867
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 | | -0.019231 |
| 2 2 | 1 1 | 40 | | 0.052423 |
| 2 2 | 2 1 | 41 | | -0.021281 |
| 3 3 | 1 1 | 47 | | 0.052423 |
| 3 3 | 2 1 | 48 | | -0.021281 |
| 5 5 | 1 2 | 68 | | -0.019207 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.379929 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.379929 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.017282
Printed all double excitations greater than 0.199252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011181 |
| 3 3 | 5 1 | 51 | | 0.011181 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281411 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.562819 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281411 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281410 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.562817 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.003162
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1584 %
Double Excitation Contribution : 99.8416 %
||T1||/||T2|| : 0.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | -0.013384 |
| 2 2 | 1 1 | 40 | | 0.021884 |
| 2 2 | 2 1 | 41 | | -0.010566 |
| 2 2 | 5 1 | 44 | | 0.007973 |
| 3 3 | 1 1 | 47 | | -0.021884 |
| 3 3 | 2 1 | 48 | | 0.010566 |
| 3 3 | 5 1 | 51 | | -0.007973 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.201550 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.201550 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.622270 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.622270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.007960
Printed all double excitations greater than 0.199842
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= 0.380167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311789 8.484199
2 0.381839 10.390357
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= 0.381839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311741 8.482912
2 0.381795 10.389166
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.894125361264813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7536 %
Double Excitation Contribution : 99.2464 %
||T1||/||T2|| : 0.0871
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 | | -0.019071 |
| 2 2 | 1 1 | 40 | | 0.052679 |
| 2 2 | 2 1 | 41 | | -0.021369 |
| 3 3 | 1 1 | 47 | | 0.052679 |
| 3 3 | 2 1 | 48 | | -0.021369 |
| 5 5 | 1 2 | 68 | | -0.019512 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.380030 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.380030 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.017362
Printed all double excitations greater than 0.199245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011187 |
| 3 3 | 5 1 | 51 | | 0.011187 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281397 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.562794 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281397 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281397 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.562795 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.003164
Printed all double excitations greater than 0.199975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313745 8.537435
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313691 8.535957
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.962229529414799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7614 %
Double Excitation Contribution : 99.2386 %
||T1||/||T2|| : 0.0876
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 | | -0.018898 |
| 2 2 | 1 1 | 40 | | 0.052963 |
| 2 2 | 2 1 | 41 | | -0.021468 |
| 3 3 | 1 1 | 47 | | 0.052963 |
| 3 3 | 2 1 | 48 | | -0.021468 |
| 5 5 | 1 2 | 68 | | -0.019864 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.380146 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.380146 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.017452
Printed all double excitations greater than 0.199237
--------------------------
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= 0.653143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4780465148 13.0083073846
2 0.5936502823 16.1540459173
3 0.6005235517 16.3410770920
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.797873669626000
@@ 1 2 -108.682269902158012
@@ 1 3 -108.675396632745574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2978 %
Double Excitation Contribution (+/-): 84.1816 % / 12.5206 %
||T1||/||T2|| : 0.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.084875 |
| 2 2 | 2 1 | 41 | | -0.043577 |
| 3 3 | 1 1 | 47 | | 0.084875 |
| 3 3 | 2 1 | 48 | | -0.043577 |
| 5 5 | 1 2 | 68 | | 0.103722 |
| 5 5 | 2 2 | 69 | | -0.041307 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.863985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8816
Printed all single excitations greater than 0.036319
Printed all double excitations greater than 0.196675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7013 %
Double Excitation Contribution (+/-): 0.6860 % / 41.6127 %
||T1||/||T2|| : 1.1680
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 | | 0.546799 |
| 5 5 | 1 2 | 68 | | 0.489711 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.412112 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.146196 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.412112 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.146196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.151923
Printed all double excitations greater than 0.130075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2328 %
Double Excitation Contribution (+/-): 0.4422 % / 4.3250 %
||T1||/||T2|| : 4.4695
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 | | 0.927146 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.047477 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.047477 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.091524 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.053874 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.091524 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.053874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043668
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= 0.600524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480436 13.073324
2 0.595296 16.198832
3 0.601155 16.358260
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= 0.601155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480410 13.072622
2 0.595284 16.198492
3 0.601151 16.358157
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.674768959710946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4592 %
Double Excitation Contribution (+/-): 84.0489 % / 12.4919 %
||T1||/||T2|| : 0.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.088663 |
| 2 2 | 2 1 | 41 | | -0.044097 |
| 3 3 | 1 1 | 47 | | 0.088663 |
| 3 3 | 2 1 | 48 | | -0.044097 |
| 5 5 | 1 2 | 68 | | 0.104365 |
| 5 5 | 2 2 | 69 | | -0.041479 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.863339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8818
Printed all single excitations greater than 0.037198
Printed all double excitations greater than 0.196510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6100 %
Double Excitation Contribution (+/-): 0.6490 % / 36.7410 %
||T1||/||T2|| : 1.2940
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 | | 0.612789 |
| 5 5 | 1 2 | 68 | | 0.462569 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.386753 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.135624 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.386753 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.135624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.158253
Printed all double excitations greater than 0.122295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3141 %
Double Excitation Contribution (+/-): 0.4489 % / 5.2371 %
||T1||/||T2|| : 4.0727
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 | | 0.915386 |
| 5 5 | 1 2 | 68 | | -0.211727 |
| 5 5 | 2 2 | 69 | | 0.199842 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.049155 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.049155 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.109245 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.060375 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.109245 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.060375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047690
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= 0.595284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307455 8.366275
2 0.480668 13.079633
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= 0.480668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311072 8.464695
2 0.485505 13.211263
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= 0.485505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310926 8.460725
2 0.485310 13.205963
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= 0.485310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310932 8.460886
2 0.485317 13.206158
Converged root to diff. -0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.790602780365234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2427 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6917 %
||T1||/||T2|| : 0.0493
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 | | 0.031839 |
| 3 3 | 1 1 | 47 | | -0.031839 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.974214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.009853
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8121 %
Double Excitation Contribution (+/-): 83.7574 % / 12.4305 %
||T1||/||T2|| : 0.1991
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 | | 0.096382 |
| 2 2 | 2 1 | 41 | | -0.045182 |
| 3 3 | 1 1 | 47 | | 0.096383 |
| 3 3 | 2 1 | 48 | | -0.045183 |
| 5 5 | 1 2 | 68 | | 0.105879 |
| 5 5 | 2 2 | 69 | | -0.041824 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.861945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8824
Printed all single excitations greater than 0.039049
Printed all double excitations greater than 0.196151
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315934 8.597008
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315798 8.593303
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315802 8.593404
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.960118387002538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2451 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6893 %
||T1||/||T2|| : 0.0496
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 | | 0.032010 |
| 3 3 | 1 1 | 47 | | -0.032010 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.974117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.009902
Printed all double excitations greater than 0.199755
*******************************************************************************
--------------------------
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= 0.584276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3537209121 9.6252356418
2 0.4677451108 12.7279919217
3 0.5035588700 13.7025338844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.922199272349303
@@ 2 2 -108.808175073652166
@@ 2 3 -108.772361314414070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0109 %
Double Excitation Contribution : 78.9891 %
||T1||/||T2|| : 0.5157
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 | | 0.446225 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.652219 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213723 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.511454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.091675
Printed all double excitations greater than 0.177752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1005 %
Double Excitation Contribution : 87.8995 %
||T1||/||T2|| : 0.3710
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 | | -0.338516 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.311970 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.772455 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.353218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.069572
Printed all double excitations greater than 0.187509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.1826 %
Double Excitation Contribution : 41.8174 %
||T1||/||T2|| : 1.1796
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 | | 0.751257 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.244742 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.296333 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.166653 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.342320 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.198755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.152555
Printed all double excitations greater than 0.129333
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= 0.503559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356852 9.710441
2 0.470963 12.815561
3 0.505632 13.758950
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= 0.505632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356775 9.708329
2 0.470885 12.813444
3 0.505586 13.757686
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.770334525050828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7959 %
Double Excitation Contribution : 78.2041 %
||T1||/||T2|| : 0.5279
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 | | 0.454658 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.649538 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212842 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.507675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.093372
Printed all double excitations greater than 0.176866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2280 %
Double Excitation Contribution : 86.7720 %
||T1||/||T2|| : 0.3904
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 | | -0.354441 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.298363 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.766045 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.361590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.072741
Printed all double excitations greater than 0.186303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2227 %
Double Excitation Contribution : 42.7773 %
||T1||/||T2|| : 1.1566
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 | | 0.745057 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.263651 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.286608 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.164551 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.353839 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.196419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.151291
Printed all double excitations greater than 0.130809
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= 0.470885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358051 9.743060
2 0.472201 12.849240
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= 0.472201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358001 9.741700
2 0.472156 12.848009
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.803764522140227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1278 %
Double Excitation Contribution : 77.8722 %
||T1||/||T2|| : 0.5331
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 | | 0.458177 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.648370 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212501 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.506087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.094080
Printed all double excitations greater than 0.176490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7323 %
Double Excitation Contribution : 86.2677 %
||T1||/||T2|| : 0.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.361349 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.292499 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.763082 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.365131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.074114
Printed all double excitations greater than 0.185761
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361917 9.848264
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361793 9.844892
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361797 9.845003
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.914122957333817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1524 %
Double Excitation Contribution : 76.8476 %
||T1||/||T2|| : 0.5489
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 | | 0.468880 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.644861 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.211453 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.501003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.096234
Printed all double excitations greater than 0.175326
*******************************************************************************
--------------------------
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= 0.509845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3433892470 9.3440967325
2 0.3552612004 9.6671490192
3 0.4143360198 11.2746566278
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.932530937473643
@@ 2 2 -108.920658984024385
@@ 2 3 -108.861584164593808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4958 %
Double Excitation Contribution (+/-): 5.6313 % / 65.8729 %
||T1||/||T2|| : 0.6313
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 | | -0.517300 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.448696 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.226856 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.631480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.106763
Printed all double excitations greater than 0.169120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7032 %
Double Excitation Contribution (+/-): 12.1920 % / 27.1047 %
||T1||/||T2|| : 1.2429
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 | | 0.766342 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.351325 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.339507 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.350580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.155825
Printed all double excitations greater than 0.125374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7945 %
Double Excitation Contribution (+/-): 15.7449 % / 15.4606 %
||T1||/||T2|| : 1.4848
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 | | 0.816841 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.387445 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.213747 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.266297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.165885
Printed all double excitations greater than 0.111724
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= 0.414336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347024 9.443008
2 0.358268 9.748960
3 0.417119 11.350392
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= 0.417119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346927 9.440352
2 0.358193 9.746940
3 0.417040 11.348248
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.858879714703406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5649 %
Double Excitation Contribution (+/-): 4.7351 % / 61.6999 %
||T1||/||T2|| : 0.7108
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 | | -0.563686 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.421014 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.207277 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.616136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.115870
Printed all double excitations greater than 0.163015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0976 %
Double Excitation Contribution (+/-): 12.2394 % / 28.6629 %
||T1||/||T2|| : 1.2020
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 | | 0.755458 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.378763 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.340056 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.333379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.153750
Printed all double excitations greater than 0.127910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2306 %
Double Excitation Contribution (+/-): 16.8926 % / 16.8769 %
||T1||/||T2|| : 1.4004
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 | | 0.801457 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.401383 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.233575 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.279193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.162764
Printed all double excitations greater than 0.116223
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= 0.358193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348977 9.496139
2 0.359911 9.793680
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= 0.359911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348925 9.494724
2 0.359886 9.792984
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.916034634484589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9910 %
Double Excitation Contribution (+/-): 4.2002 % / 58.8088 %
||T1||/||T2|| : 0.7662
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 | | -0.593011 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.402144 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.194673 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.604403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.121640
Printed all double excitations greater than 0.158756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6250 %
Double Excitation Contribution (+/-): 12.3192 % / 30.0559 %
||T1||/||T2|| : 1.1661
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 | | 0.745473 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.396307 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.341101 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.322669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.151822
Printed all double excitations greater than 0.130192
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349287 9.504587
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349277 9.504314
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.926643057289624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7012 %
Double Excitation Contribution (+/-): 4.0908 % / 58.2080 %
||T1||/||T2|| : 0.7779
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 | | -0.598917 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.398093 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.191996 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.601929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.122803
Printed all double excitations greater than 0.157859
*******************************************************************************
--------------------------
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= 0.584276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3537209121 9.6252356418
2 0.4677451108 12.7279919217
3 0.5035588700 13.7025338844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.922199272349303
@@ 3 2 -108.808175073652151
@@ 3 3 -108.772361314414070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0109 %
Double Excitation Contribution : 78.9891 %
||T1||/||T2|| : 0.5157
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 | | 0.446225 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213723 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.652219 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.511454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.091675
Printed all double excitations greater than 0.177752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1005 %
Double Excitation Contribution : 87.8995 %
||T1||/||T2|| : 0.3710
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 | | -0.338516 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.311970 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.353218 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.772455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.069572
Printed all double excitations greater than 0.187509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.1826 %
Double Excitation Contribution : 41.8174 %
||T1||/||T2|| : 1.1796
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 | | 0.751257 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.166653 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.296333 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.244742 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.198755 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.342320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.152555
Printed all double excitations greater than 0.129333
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= 0.503559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356852 9.710441
2 0.470963 12.815561
3 0.505632 13.758950
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= 0.505632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356775 9.708329
2 0.470885 12.813444
3 0.505586 13.757686
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.770334525050828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7959 %
Double Excitation Contribution : 78.2041 %
||T1||/||T2|| : 0.5279
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 | | 0.454658 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212842 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.649538 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.507675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.093372
Printed all double excitations greater than 0.176866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2280 %
Double Excitation Contribution : 86.7720 %
||T1||/||T2|| : 0.3904
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 | | -0.354441 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.298363 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.361590 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.766045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.072741
Printed all double excitations greater than 0.186303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2227 %
Double Excitation Contribution : 42.7773 %
||T1||/||T2|| : 1.1566
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 | | 0.745057 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.164551 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.286608 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.263651 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.196419 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.353839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.151291
Printed all double excitations greater than 0.130809
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= 0.470885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358051 9.743060
2 0.472201 12.849240
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= 0.472201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358001 9.741700
2 0.472156 12.848009
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.803764522140213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1278 %
Double Excitation Contribution : 77.8722 %
||T1||/||T2|| : 0.5331
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 | | 0.458177 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212501 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.648370 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.506087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.094080
Printed all double excitations greater than 0.176490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7323 %
Double Excitation Contribution : 86.2677 %
||T1||/||T2|| : 0.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | -0.361349 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.292499 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.365131 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.763082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.074114
Printed all double excitations greater than 0.185761
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361917 9.848264
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361793 9.844892
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361797 9.845003
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.914122957333817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1524 %
Double Excitation Contribution : 76.8476 %
||T1||/||T2|| : 0.5489
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 | | 0.468880 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211453 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.644861 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.501003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.096234
Printed all double excitations greater than 0.175326
*******************************************************************************
--------------------------
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= 0.509845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3433892470 9.3440967325
2 0.3552612004 9.6671490192
3 0.4143360198 11.2746566278
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.932530937473643
@@ 3 2 -108.920658984024399
@@ 3 3 -108.861584164593822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4958 %
Double Excitation Contribution (+/-): 5.6313 % / 65.8729 %
||T1||/||T2|| : 0.6313
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 | | -0.517300 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.448696 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.226856 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.631480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.106763
Printed all double excitations greater than 0.169120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7032 %
Double Excitation Contribution (+/-): 12.1920 % / 27.1047 %
||T1||/||T2|| : 1.2429
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 | | 0.766342 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.350580 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.351325 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.339507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.155825
Printed all double excitations greater than 0.125374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7945 %
Double Excitation Contribution (+/-): 15.7449 % / 15.4606 %
||T1||/||T2|| : 1.4848
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 | | 0.816841 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.213747 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.387445 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.266297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.165885
Printed all double excitations greater than 0.111724
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= 0.414336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347024 9.443008
2 0.358268 9.748960
3 0.417119 11.350392
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= 0.417119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346927 9.440352
2 0.358193 9.746940
3 0.417040 11.348248
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.858879714703420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5649 %
Double Excitation Contribution (+/-): 4.7351 % / 61.6999 %
||T1||/||T2|| : 0.7108
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 | | -0.563686 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.421014 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.207277 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.616136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.115870
Printed all double excitations greater than 0.163015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0976 %
Double Excitation Contribution (+/-): 12.2394 % / 28.6629 %
||T1||/||T2|| : 1.2020
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 | | 0.755458 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.333379 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.378763 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.340056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.153750
Printed all double excitations greater than 0.127910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2306 %
Double Excitation Contribution (+/-): 16.8926 % / 16.8769 %
||T1||/||T2|| : 1.4004
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 | | 0.801457 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.233575 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.401383 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.279193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.162764
Printed all double excitations greater than 0.116223
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= 0.358193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348977 9.496139
2 0.359911 9.793680
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= 0.359911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348925 9.494724
2 0.359886 9.792984
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.916034634484589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9910 %
Double Excitation Contribution (+/-): 4.2002 % / 58.8088 %
||T1||/||T2|| : 0.7662
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 | | -0.593011 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.402144 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.194673 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.604403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.121640
Printed all double excitations greater than 0.158756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6250 %
Double Excitation Contribution (+/-): 12.3192 % / 30.0559 %
||T1||/||T2|| : 1.1661
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 | | 0.745473 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.322669 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.396307 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.341101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.151822
Printed all double excitations greater than 0.130192
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349287 9.504587
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349277 9.504314
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.926643057289638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7012 %
Double Excitation Contribution (+/-): 4.0908 % / 58.2080 %
||T1||/||T2|| : 0.7779
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 | | -0.598917 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.398093 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.191996 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.601929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.122803
Printed all double excitations greater than 0.157859
*******************************************************************************
--------------------------
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= 0.574742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3763743781 10.2416678086
2 0.4369526886 11.8900874914
3 0.4545839581 12.3698587399
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.899545806356741
@@ 4 2 -108.838967495817656
@@ 4 3 -108.821336226316234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009724 |
| 3 2 | 5 1 | 14 | | 0.009726 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490439 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490447 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490443 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.002751
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0914 %
Double Excitation Contribution : 99.9086 %
||T1||/||T2|| : 0.0302
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 | | 0.016565 |
| 2 3 | 2 1 | 18 | | -0.008186 |
| 3 2 | 1 1 | 10 | | 0.016565 |
| 3 2 | 2 1 | 11 | | -0.008186 |
| 4 1 | 1 3 | 7 | | 0.010463 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.318309 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.299564 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.581359 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.299564 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.581359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.006046
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2152 %
Double Excitation Contribution : 97.7848 %
||T1||/||T2|| : 0.1505
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 | | 0.096042 |
| 2 3 | 2 1 | 18 | | -0.039154 |
| 3 2 | 1 1 | 10 | | 0.096042 |
| 3 2 | 2 1 | 11 | | -0.039154 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.365408 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.605040 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.605041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.029767
Printed all double excitations greater than 0.197772
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= 0.454584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379832 10.335753
2 0.441934 12.025629
3 0.458358 12.472550
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= 0.458358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379727 10.332901
2 0.441787 12.021628
3 0.458245 12.469474
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= 0.458245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379730 10.332987
2 0.441791 12.021748
3 0.458248 12.469566
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.817672042656724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009741 |
| 3 2 | 5 1 | 14 | | 0.009741 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490406 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490413 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490407 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.002755
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0836 %
Double Excitation Contribution : 99.9164 %
||T1||/||T2|| : 0.0289
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 | | 0.015915 |
| 2 3 | 2 1 | 18 | | -0.007699 |
| 3 2 | 1 1 | 10 | | 0.015915 |
| 3 2 | 2 1 | 11 | | -0.007699 |
| 4 1 | 1 3 | 7 | | 0.009728 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.293370 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.312426 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.581262 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.312426 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.581262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.005784
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4052 %
Double Excitation Contribution : 97.5948 %
||T1||/||T2|| : 0.1570
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 | | 0.100353 |
| 2 3 | 2 1 | 18 | | -0.040309 |
| 3 2 | 1 1 | 10 | | 0.100354 |
| 3 2 | 2 1 | 11 | | -0.040309 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.358170 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.600575 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.600575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.031017
Printed all double excitations greater than 0.197580
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= 0.441791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380184 10.345332
2 0.442430 12.039137
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= 0.442430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380166 10.344853
2 0.442406 12.038471
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.833514486851925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009738 |
| 3 2 | 5 1 | 14 | | 0.009738 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490402 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490408 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490403 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.002754
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0823 %
Double Excitation Contribution : 99.9177 %
||T1||/||T2|| : 0.0287
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 | | 0.015772 |
| 2 3 | 2 1 | 18 | | -0.007622 |
| 2 3 | 5 1 | 21 | | -0.005738 |
| 3 2 | 1 1 | 10 | | 0.015772 |
| 3 2 | 2 1 | 11 | | -0.007622 |
| 3 2 | 5 1 | 14 | | -0.005738 |
| 4 1 | 1 3 | 7 | | 0.009645 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.290551 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.314100 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.581091 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.314100 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.581091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.005737
Printed all double excitations greater than 0.199918
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381839 10.390372
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381795 10.389168
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.894125274517037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009748 |
| 3 2 | 5 1 | 14 | | 0.009748 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490386 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490390 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490386 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.002757
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.550646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088993262 8.4055782479
2 0.3611563935 9.8275653836
3 0.4528612870 12.3229824752
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.967020858213786
@@ 4 2 -108.914763790922592
@@ 4 3 -108.823058897400912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2422 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6922 %
||T1||/||T2|| : 0.0493
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 | | -0.031805 |
| 3 2 | 1 1 | 10 | | -0.031805 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487842 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486412 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487842 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.009842
Printed all double excitations greater than 0.199758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7211 %
Double Excitation Contribution (+/-): 0.1930 % / 99.0859 %
||T1||/||T2|| : 0.0852
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 | | 0.056997 |
| 2 3 | 2 1 | 18 | | -0.017061 |
| 3 2 | 1 1 | 10 | | -0.056997 |
| 3 2 | 2 1 | 11 | | 0.017061 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.471615 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.492913 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.471615 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.492913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.016983
Printed all double excitations greater than 0.199278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7480 %
Double Excitation Contribution (+/-): 2.0919 % / 96.1601 %
||T1||/||T2|| : 0.1334
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 | | -0.083721 |
| 2 3 | 2 1 | 18 | | 0.039171 |
| 3 2 | 1 1 | 10 | | 0.083721 |
| 3 2 | 2 1 | 11 | | -0.039171 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.821748 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.285450 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.285450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.026442
Printed all double excitations greater than 0.198244
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= 0.452861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311907 8.487413
2 0.364706 9.924151
3 0.457365 12.445539
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= 0.457365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311772 8.483753
2 0.364549 9.919874
3 0.457167 12.440156
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= 0.457167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311778 8.483914
2 0.364556 9.920062
3 0.457176 12.440386
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.818744387137883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2430 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6913 %
||T1||/||T2|| : 0.0494
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 | | -0.031864 |
| 3 2 | 1 1 | 10 | | -0.031864 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487915 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486278 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487915 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.009859
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7340 %
Double Excitation Contribution (+/-): 0.1898 % / 99.0762 %
||T1||/||T2|| : 0.0860
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 | | 0.057494 |
| 2 3 | 2 1 | 18 | | -0.017243 |
| 3 2 | 1 1 | 10 | | -0.057494 |
| 3 2 | 2 1 | 11 | | 0.017243 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.473446 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.491863 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.473446 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.491863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.017134
Printed all double excitations greater than 0.199265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9479 %
Double Excitation Contribution (+/-): 2.2075 % / 95.8446 %
||T1||/||T2|| : 0.1409
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 | | -0.088710 |
| 2 3 | 2 1 | 18 | | 0.040722 |
| 3 2 | 1 1 | 10 | | 0.088710 |
| 3 2 | 2 1 | 11 | | -0.040722 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.812965 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.288141 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.288141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.027914
Printed all double excitations greater than 0.198042
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= 0.364556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314456 8.556781
2 0.367675 10.004953
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= 0.367675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314368 8.554392
2 0.367575 10.002224
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= 0.367575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314371 8.554469
2 0.367578 10.002312
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.908341977355420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2442 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6901 %
||T1||/||T2|| : 0.0495
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 | | -0.031949 |
| 3 2 | 1 1 | 10 | | -0.031949 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488026 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486117 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488026 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.009884
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7465 %
Double Excitation Contribution (+/-): 0.1871 % / 99.0664 %
||T1||/||T2|| : 0.0867
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 | | 0.057973 |
| 2 3 | 2 1 | 18 | | -0.017412 |
| 3 2 | 1 1 | 10 | | -0.057973 |
| 3 2 | 2 1 | 11 | | 0.017412 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.475052 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.490875 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.475052 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.017280
Printed all double excitations greater than 0.199252
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315841 8.594460
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315801 8.593370
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.960119620447344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2448 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6896 %
||T1||/||T2|| : 0.0495
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 | | -0.031987 |
| 3 2 | 1 1 | 10 | | -0.031987 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488072 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486045 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488072 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.009895
Printed all double excitations greater than 0.199755
*******************************************************************************
--------------------------
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= 0.609426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2042051971 5.5567060770
2 0.3081195293 8.3843588939
3 0.5658703878 15.3981165356
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.071714987291287
@@ 5 2 -108.967800655149333
@@ 5 3 -108.710049796625881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9123 %
Double Excitation Contribution : 4.0877 %
||T1||/||T2|| : 4.8439
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 | | 0.688743 |
| 7 3 | 1 1 | 51 | | -0.688743 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055457 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.064268 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.055457 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.064268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4537 %
Double Excitation Contribution : 3.5463 %
||T1||/||T2|| : 5.2152
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 | | -0.327681 |
| 5 1 | 2 3 | 30 | | 0.232615 |
| 6 2 | 1 1 | 43 | | 0.625669 |
| 7 3 | 1 1 | 51 | | 0.625669 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059823 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9971 %
Double Excitation Contribution : 8.0029 %
||T1||/||T2|| : 3.3905
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 | | 0.884866 |
| 6 2 | 1 1 | 43 | | 0.198258 |
| 7 3 | 1 1 | 51 | | 0.198258 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077482 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.090682 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.090682 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062160 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068954 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062160 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056579
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= 0.565870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205535 5.592883
2 0.312026 8.490653
3 0.567049 15.430191
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= 0.567049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205501 5.591977
2 0.311934 8.488145
3 0.567021 15.429419
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.708899448901320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9049 %
Double Excitation Contribution : 4.0951 %
||T1||/||T2|| : 4.8393
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 | | 0.688676 |
| 7 3 | 1 1 | 51 | | -0.688676 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055241 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.064114 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.055241 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.064114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4286 %
Double Excitation Contribution : 3.5714 %
||T1||/||T2|| : 5.1962
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 | | -0.334326 |
| 5 1 | 2 3 | 30 | | 0.235037 |
| 6 2 | 1 1 | 43 | | 0.623320 |
| 7 3 | 1 1 | 51 | | 0.623320 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059727 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0302 %
Double Excitation Contribution : 7.9698 %
||T1||/||T2|| : 3.3981
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 | | 0.883300 |
| 6 2 | 1 1 | 43 | | 0.201171 |
| 7 3 | 1 1 | 51 | | 0.201171 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077316 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.090442 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.090442 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062086 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068810 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062086 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191865
Printed all double excitations greater than 0.056462
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= 0.311934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211918 5.766580
2 0.329287 8.960355
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= 0.329287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211542 5.756349
2 0.328337 8.934513
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= 0.328337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211562 5.756889
2 0.328385 8.935800
Converged root to diff. -0.000047 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.947535559019045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8759 %
Double Excitation Contribution : 4.1241 %
||T1||/||T2|| : 4.8216
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 | | 0.688386 |
| 7 3 | 1 1 | 51 | | -0.688386 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.054160 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.063387 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.054160 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.063387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3156 %
Double Excitation Contribution : 3.6844 %
||T1||/||T2|| : 5.1129
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 | | -0.364501 |
| 5 1 | 2 3 | 30 | | 0.245276 |
| 6 2 | 1 1 | 43 | | 0.612213 |
| 7 3 | 1 1 | 51 | | 0.612213 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.038515 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.038515 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059107 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038389
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213950 5.821887
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213907 5.820694
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.062013620736579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8664 %
Double Excitation Contribution : 4.1336 %
||T1||/||T2|| : 4.8158
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 | | 0.688277 |
| 7 3 | 1 1 | 51 | | -0.688277 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.041279 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.041279 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053712 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.063065 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.053712 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.063065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
*******************************************************************************
--------------------------
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= 0.443323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1004568130 2.7335689361
2 0.1494934505 4.0679237194
3 0.4368423833 11.8870859325
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.175463371393604
@@ 5 2 -109.126426733897020
@@ 5 3 -108.839077801083121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3547 %
Double Excitation Contribution (+/-): 0.1594 % / 0.4859 %
||T1||/||T2|| : 12.4080
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 | | 0.694933 |
| 7 3 | 1 1 | 51 | | 0.694933 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005247 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003565 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004857 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006881 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005577 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003285 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003565 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004857 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006881 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005577 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003285 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005247 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008787 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003294 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004201 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004879 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003863 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003521 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003873 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010852 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004081 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004641 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005073 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004201 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003521 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004081 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003873 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004641 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005073 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003905 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005519 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008787 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009563 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004427 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003394 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008403 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003294 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010852 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004879 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003863 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004098 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004098 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004116 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012249 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003908 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003906 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004118 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012249 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004118 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005742 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004377 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004846 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003611 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003737 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003683 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003278 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003402 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007315 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003705 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004591 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005742 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005906 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004855 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005725 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003290 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004004 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015701 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004500 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003721 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003543 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012657 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003307 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003290 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004004 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004185 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004292 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012657 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012249 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004118 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004116 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012249 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003908 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003906 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004118 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004377 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004846 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003611 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003737 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003683 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003278 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003402 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007315 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005742 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003705 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004591 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005742 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003290 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012657 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005906 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004855 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005725 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003290 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012657 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003307 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004004 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004004 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015701 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004500 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003721 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003543 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004185 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004292 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005519 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008403 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009563 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004427 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003905 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.003213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3246 %
Double Excitation Contribution (+/-): 0.1050 % / 0.5704 %
||T1||/||T2|| : 12.1271
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 | | 0.697877 |
| 7 3 | 1 1 | 51 | | -0.697877 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004862 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004643 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006869 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005329 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003297 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004643 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006869 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005329 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003297 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004862 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010883 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012102 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004261 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004047 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004132 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012945 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005305 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004700 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003592 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003503 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009825 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003911 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004365 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005258 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003565 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004547 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004011 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004047 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004132 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003503 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003911 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004365 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005258 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004547 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006118 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010883 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012945 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005305 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003565 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004011 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004242 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012102 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004261 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009825 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004700 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003592 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003678 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003678 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003992 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012312 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003922 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003889 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004167 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003882 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004115 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003695 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003936 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003439 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003348 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003339 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006963 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003922 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004352 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005133 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005623 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003802 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005362 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004021 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003997 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003503 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005692 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004044 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015786 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004441 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003981 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003703 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012448 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003302 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003498 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004183 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003951 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004238 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003992 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012312 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003922 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003889 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004167 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003882 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004115 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003695 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003936 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003439 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003348 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003339 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006963 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003922 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004352 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005133 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003498 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004183 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005623 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005692 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003802 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005362 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003503 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004021 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012448 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | 0.003302 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003997 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.004044 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015786 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004441 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003981 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003703 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003951 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004238 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005624 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006714 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007279 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004849 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005320 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007420 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003594 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005624 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006714 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006118 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007279 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004242 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003594 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004849 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005320 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.2510 % / 1.5152 %
||T1||/||T2|| : 7.4577
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 | | 0.908974 |
| 5 1 | 2 3 | 30 | | -0.356887 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041254 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041254 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.035433 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.035433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
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= 0.436842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100503 2.734839
2 0.149605 4.070969
3 0.436876 11.888008
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.839043912716733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3547 %
Double Excitation Contribution (+/-): 0.1594 % / 0.4859 %
||T1||/||T2|| : 12.4080
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 | | 0.694932 |
| 7 3 | 1 1 | 51 | | 0.694932 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005247 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003565 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004857 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006881 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005577 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003285 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003565 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004857 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006881 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005577 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003285 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005247 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008787 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003294 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004202 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004879 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003863 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003521 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003873 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010852 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004081 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004641 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005073 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004202 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003521 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004081 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003873 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004641 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005073 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003905 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005519 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008787 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009563 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004427 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003394 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008403 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003294 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010852 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004879 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003863 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004098 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004098 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004116 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012249 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003908 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003906 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004118 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012249 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004118 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005742 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004377 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004846 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003611 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003737 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003683 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003278 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003402 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007315 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003705 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004591 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005742 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005906 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004855 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005725 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003290 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004004 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015701 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004500 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003721 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003543 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012657 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003307 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003290 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004004 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004185 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004292 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012657 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012249 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004118 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004116 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012249 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003908 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003906 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004118 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004377 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004846 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003611 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003737 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003683 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003278 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003402 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007315 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005742 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003705 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004591 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005742 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003290 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012657 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005906 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004855 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005725 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003290 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012657 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003307 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004004 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004004 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015701 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004500 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003721 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003543 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004185 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004292 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005519 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008403 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009563 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004427 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003905 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.003213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3246 %
Double Excitation Contribution (+/-): 0.1050 % / 0.5704 %
||T1||/||T2|| : 12.1271
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 | | 0.697877 |
| 7 3 | 1 1 | 51 | | -0.697877 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004862 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004643 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006869 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005329 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003297 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004643 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006869 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005329 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003297 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004862 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010883 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012102 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004261 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004047 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004132 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012945 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005305 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004700 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003592 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003503 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009825 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003911 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004365 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005258 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003565 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004547 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004011 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004047 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004132 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003503 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003911 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004365 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005258 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004547 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006118 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010883 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012945 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005305 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003565 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004011 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004242 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012102 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004261 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009825 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004700 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003592 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003678 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003678 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003992 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012312 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003922 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003889 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004167 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003882 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004115 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003695 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003936 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003439 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003348 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003339 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006963 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003922 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004352 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005133 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005623 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003802 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005362 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004021 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003997 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003503 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005692 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004044 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015786 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004441 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003981 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003703 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012448 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003302 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003498 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004183 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003951 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004238 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003992 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012312 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003922 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003889 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004167 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003882 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004115 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003695 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003936 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003439 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003348 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003339 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006963 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003922 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004352 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005133 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003498 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004183 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005623 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005692 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003802 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005362 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003503 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004021 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012448 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | 0.003302 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003997 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.004044 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015786 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004441 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003981 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003703 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003951 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004238 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005624 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006714 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007279 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004849 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005320 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007420 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003594 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005624 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006714 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006118 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007279 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004242 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003594 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004849 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005320 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.2510 % / 1.5152 %
||T1||/||T2|| : 7.4577
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 | | 0.908974 |
| 5 1 | 2 3 | 30 | | -0.356887 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041254 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041254 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.035433 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.035433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
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= 0.149605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102479 2.788590
2 0.153939 4.188881
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= 0.153939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102456 2.787963
2 0.153885 4.187433
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.122034840167515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3599 %
Double Excitation Contribution (+/-): 0.1588 % / 0.4813 %
||T1||/||T2|| : 12.4589
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 | | 0.694737 |
| 7 3 | 1 1 | 51 | | 0.694737 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005293 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003591 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004864 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006909 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005598 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003297 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003591 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004864 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006909 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005598 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003297 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005293 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008639 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003241 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004088 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004861 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003864 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003509 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003754 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010728 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004049 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004600 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005031 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004088 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003509 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004049 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003754 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004600 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005031 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003871 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005646 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008639 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009444 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004388 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003378 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008492 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003241 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003222 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010728 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004861 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003864 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004132 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004132 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004083 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012205 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003896 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003896 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004112 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012205 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004112 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005729 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004378 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004808 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003571 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003726 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003688 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003279 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003397 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007307 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003686 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004537 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005729 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003210 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005917 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004856 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005726 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003289 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004001 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015494 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004458 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003577 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003468 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012616 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003306 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003289 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008234 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004001 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004188 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004290 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012616 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012205 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004112 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004083 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012205 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003896 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003896 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004112 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004378 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004808 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003571 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003726 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003688 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003279 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003397 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007307 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005729 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003686 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004537 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005729 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003210 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003289 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012616 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005917 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004856 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005726 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003289 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008234 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012616 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003306 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004001 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004001 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015494 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004458 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003577 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003468 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004188 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004290 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005646 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008492 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003222 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009444 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004388 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003871 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3239 %
Double Excitation Contribution (+/-): 0.1034 % / 0.5727 %
||T1||/||T2|| : 12.1208
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 | | 0.697688 |
| 7 3 | 1 1 | 51 | | -0.697688 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004910 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003334 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004682 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006913 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005368 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003318 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003334 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004682 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006913 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005368 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003318 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004910 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011523 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012563 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004482 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003825 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004002 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012889 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005278 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004669 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003593 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003494 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009688 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003881 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004331 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005218 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003540 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004517 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003991 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003825 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004002 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003494 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003881 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004331 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005218 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004517 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005879 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011523 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012889 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005278 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003540 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003991 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004148 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012563 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004482 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009688 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004669 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003593 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003709 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003709 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003972 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012269 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003915 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003888 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004164 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003882 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004097 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003655 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003930 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003447 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003354 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003337 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006962 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003914 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004321 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005116 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005665 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003832 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005384 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004014 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003995 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003513 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005699 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003730 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015647 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004414 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003764 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003634 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012401 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003307 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003504 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004180 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003956 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004236 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003972 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012269 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003915 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003888 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004164 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003882 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004097 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003655 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003930 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003447 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003354 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003337 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006962 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003914 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004321 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005116 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003504 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004180 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005665 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005699 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003832 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005384 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003513 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004014 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012401 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | 0.003307 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003995 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003730 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015647 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004414 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003764 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003634 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003956 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004236 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005611 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006697 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007210 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004841 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005304 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007398 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003558 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005611 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006697 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005879 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007210 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004148 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003558 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004841 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005304 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102761 2.796274
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102760 2.796232
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 -109.173160561508510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3608 %
Double Excitation Contribution (+/-): 0.1586 % / 0.4806 %
||T1||/||T2|| : 12.4677
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 | | 0.694716 |
| 7 3 | 1 1 | 51 | | 0.694716 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005297 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003591 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004867 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006908 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005601 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003298 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003591 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004867 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006908 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005601 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003298 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005297 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008614 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003236 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004076 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004855 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003863 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003508 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003740 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010706 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004045 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004592 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005023 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004076 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003508 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004045 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003740 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004592 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005023 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003862 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005654 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008614 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009419 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004379 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003373 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008504 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003236 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003229 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010706 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004855 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003863 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004134 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004134 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004078 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012197 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003895 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003896 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004112 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012197 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004112 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005727 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004378 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004801 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003568 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003723 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003688 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003278 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003396 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007304 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003683 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004531 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005727 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003213 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005918 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004852 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005727 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004000 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015471 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004453 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003564 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003460 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012610 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003306 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003288 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008226 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004000 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004188 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004289 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012610 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012197 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004112 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004078 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012197 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003895 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003896 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004112 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004378 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004801 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003568 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003723 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003688 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003278 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003396 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007304 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005727 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003683 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004531 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005727 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003213 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003288 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012610 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005918 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004852 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005727 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003288 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008226 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012610 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003306 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004000 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004000 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015471 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004453 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003564 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003460 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004188 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004289 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005654 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008504 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003229 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009419 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004379 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003862 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003198
*******************************************************************************
--------------------------
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= 0.672329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126203476 5.7856939693
2 0.4741694315 12.9028065799
3 0.5992849994 16.3073743707
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.063299836834688
@@ 6 2 -108.801750752977640
@@ 6 3 -108.676635185004358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3470 %
Double Excitation Contribution : 6.6530 %
||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 | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.958435 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063452 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056550 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144821 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086838 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193232
Printed all double excitations greater than 0.051587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0299 %
Double Excitation Contribution : 5.9701 %
||T1||/||T2|| : 3.9686
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 | | 0.911846 |
| 5 2 | 2 1 | 26 | | -0.279206 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.124098 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2965 %
Double Excitation Contribution : 66.7035 %
||T1||/||T2|| : 0.7065
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 | | 0.150229 |
| 6 1 | 1 2 | 9 | | -0.527124 |
| 6 1 | 1 3 | 17 | | 0.117825 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.601059 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.224695 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.438654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.115406
Printed all double excitations greater than 0.163344
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= 0.599285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213797 5.817719
2 0.475838 12.948222
3 0.602612 16.397900
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= 0.602612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213748 5.816369
2 0.475769 12.946332
3 0.602470 16.394046
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= 0.602470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213750 5.816425
2 0.475772 12.946413
3 0.602477 16.394227
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.673443394206160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3634 %
Double Excitation Contribution : 6.6366 %
||T1||/||T2|| : 3.7507
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 | | 0.958478 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063128 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056381 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144779 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086818 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193250
Printed all double excitations greater than 0.051523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1045 %
Double Excitation Contribution : 5.8955 %
||T1||/||T2|| : 3.9953
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 | | 0.911966 |
| 5 2 | 2 1 | 26 | | -0.280044 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122069 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194015
Printed all double excitations greater than 0.048561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8065 %
Double Excitation Contribution : 66.1935 %
||T1||/||T2|| : 0.7146
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 | | 0.147633 |
| 6 1 | 1 2 | 9 | | -0.532145 |
| 6 1 | 1 3 | 17 | | 0.119289 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598145 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.222236 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.437748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.116287
Printed all double excitations greater than 0.162719
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= 0.475772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215555 5.865538
2 0.478325 13.015879
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= 0.478325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215522 5.864659
2 0.478277 13.014586
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.797642922405871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3953 %
Double Excitation Contribution : 6.6047 %
||T1||/||T2|| : 3.7604
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 | | 0.958581 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062617 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056104 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144610 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086691 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2169 %
Double Excitation Contribution : 5.7831 %
||T1||/||T2|| : 4.0363
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 | | 0.912137 |
| 5 2 | 2 1 | 26 | | -0.281364 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.118983 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048096
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218564 5.947429
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218535 5.946637
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.057385288863642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4664 %
Double Excitation Contribution : 6.5336 %
||T1||/||T2|| : 3.7822
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 | | 0.958840 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.061710 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055612 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144032 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086261 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.059601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193356
Printed all double excitations greater than 0.051122
*******************************************************************************
--------------------------
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= 0.669700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704099892 4.6370916893
2 0.4309218136 11.7259790356
3 0.5731094426 15.5951012361
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.105510195231474
@@ 6 2 -108.844998370784594
@@ 6 3 -108.702810741862677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.2517 % / 1.1980 %
||T1||/||T2|| : 8.2450
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 | | 0.982849 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025947 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028428 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052487 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024323 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024145 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7764 %
Double Excitation Contribution (+/-): 0.1415 % / 1.0821 %
||T1||/||T2|| : 8.9846
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 | | 0.918663 |
| 5 2 | 2 1 | 26 | | -0.324467 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.044406 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.022479 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.032406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6595 %
Double Excitation Contribution (+/-): 14.0871 % / 71.2535 %
||T1||/||T2|| : 0.4145
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 | | -0.125613 |
| 6 1 | 1 2 | 9 | | 0.340997 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.548023 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.357969 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.588699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.076575
Printed all double excitations greater than 0.184760
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= 0.573109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171921 4.678211
2 0.432795 11.776956
3 0.578064 15.729927
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= 0.578064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171856 4.676427
2 0.432712 11.774706
3 0.577826 15.723440
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= 0.577826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171859 4.676512
2 0.432716 11.774814
3 0.577837 15.723737
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.698083453164671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.2500 % / 1.1952 %
||T1||/||T2|| : 8.2580
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 | | 0.982785 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025894 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028760 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052429 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024319 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024134 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.1411 % / 1.0665 %
||T1||/||T2|| : 9.0450
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 | | 0.918203 |
| 5 2 | 2 1 | 26 | | -0.325585 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.043501 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.022197 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.032065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7374 %
Double Excitation Contribution (+/-): 13.6363 % / 70.6263 %
||T1||/||T2|| : 0.4322
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 | | -0.126733 |
| 6 1 | 1 2 | 9 | | 0.356427 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.541119 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.352074 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.590483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.079341
Printed all double excitations greater than 0.183589
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= 0.432716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173794 4.729185
2 0.435141 11.840799
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= 0.435141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173768 4.728476
2 0.435108 11.839879
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.840812624812628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5615 %
Double Excitation Contribution (+/-): 0.2475 % / 1.1909 %
||T1||/||T2|| : 8.2776
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 | | 0.982709 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025817 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029151 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052319 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024295 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8133 %
Double Excitation Contribution (+/-): 0.1404 % / 1.0463 %
||T1||/||T2|| : 9.1252
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 | | 0.917611 |
| 5 2 | 2 1 | 26 | | -0.327004 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.042336 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021853 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.031517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021787
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176556 4.804337
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176534 4.803735
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.099386173273217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5753 %
Double Excitation Contribution (+/-): 0.2433 % / 1.1815 %
||T1||/||T2|| : 8.3180
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 | | 0.982622 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025702 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029618 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052039 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024215 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.023959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023872
*******************************************************************************
--------------------------
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= 0.672329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126203476 5.7856939693
2 0.4741694315 12.9028065799
3 0.5992849994 16.3073743707
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.063299836834702
@@ 7 2 -108.801750752977640
@@ 7 3 -108.676635185004372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3470 %
Double Excitation Contribution : 6.6530 %
||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 | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.958435 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063452 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056550 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086838 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144821 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193232
Printed all double excitations greater than 0.051587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0299 %
Double Excitation Contribution : 5.9701 %
||T1||/||T2|| : 3.9686
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 | | 0.911846 |
| 5 3 | 2 1 | 29 | | -0.279206 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.124098 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.061322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2965 %
Double Excitation Contribution : 66.7035 %
||T1||/||T2|| : 0.7065
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 | | 0.150229 |
| 7 1 | 1 2 | 9 | | -0.527124 |
| 7 1 | 1 3 | 17 | | 0.117825 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.224695 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.601059 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.438654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.115406
Printed all double excitations greater than 0.163344
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= 0.599285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213797 5.817719
2 0.475838 12.948222
3 0.602612 16.397900
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= 0.602612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213748 5.816369
2 0.475769 12.946332
3 0.602470 16.394046
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= 0.602470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213750 5.816425
2 0.475772 12.946413
3 0.602477 16.394227
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.673443394206160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3634 %
Double Excitation Contribution : 6.6366 %
||T1||/||T2|| : 3.7507
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 | | 0.958478 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063128 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056381 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086818 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144779 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193250
Printed all double excitations greater than 0.051523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1045 %
Double Excitation Contribution : 5.8955 %
||T1||/||T2|| : 3.9953
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 | | 0.911966 |
| 5 3 | 2 1 | 29 | | -0.280044 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122069 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.061152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194015
Printed all double excitations greater than 0.048561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8065 %
Double Excitation Contribution : 66.1935 %
||T1||/||T2|| : 0.7146
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 | | 0.147633 |
| 7 1 | 1 2 | 9 | | -0.532145 |
| 7 1 | 1 3 | 17 | | 0.119289 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.222236 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598145 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.437748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.116287
Printed all double excitations greater than 0.162719
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= 0.475772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215555 5.865538
2 0.478325 13.015879
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= 0.478325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215522 5.864659
2 0.478277 13.014586
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.797642922405871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3953 %
Double Excitation Contribution : 6.6047 %
||T1||/||T2|| : 3.7604
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 | | 0.958581 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062617 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056104 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086691 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144610 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2169 %
Double Excitation Contribution : 5.7831 %
||T1||/||T2|| : 4.0363
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 | | 0.912137 |
| 5 3 | 2 1 | 29 | | -0.281364 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.118983 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.060810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048096
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218564 5.947429
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218535 5.946637
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.057385288863657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4664 %
Double Excitation Contribution : 6.5336 %
||T1||/||T2|| : 3.7822
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 | | 0.958840 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.061710 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055612 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086261 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144032 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.059601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193356
Printed all double excitations greater than 0.051122
*******************************************************************************
--------------------------
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= 0.669700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704099892 4.6370916893
2 0.4309218136 11.7259790356
3 0.5731094426 15.5951012361
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.105510195231489
@@ 7 2 -108.844998370784580
@@ 7 3 -108.702810741862692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.2517 % / 1.1980 %
||T1||/||T2|| : 8.2450
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 | | 0.982849 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025947 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024145 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052487 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028428 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024323 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7764 %
Double Excitation Contribution (+/-): 0.1415 % / 1.0821 %
||T1||/||T2|| : 8.9846
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 | | 0.918663 |
| 5 3 | 2 1 | 29 | | -0.324467 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.044406 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.022479 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.032406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6595 %
Double Excitation Contribution (+/-): 14.0871 % / 71.2535 %
||T1||/||T2|| : 0.4145
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 | | -0.125613 |
| 7 1 | 1 2 | 9 | | 0.340997 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.357969 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.548023 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.588699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.076575
Printed all double excitations greater than 0.184760
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= 0.573109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171921 4.678211
2 0.432795 11.776956
3 0.578064 15.729927
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= 0.578064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171856 4.676427
2 0.432712 11.774706
3 0.577826 15.723440
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= 0.577826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171859 4.676512
2 0.432716 11.774814
3 0.577837 15.723737
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.698083453164671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.2500 % / 1.1952 %
||T1||/||T2|| : 8.2580
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 | | 0.982785 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025894 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024134 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052429 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028760 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024319 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.1411 % / 1.0665 %
||T1||/||T2|| : 9.0450
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 | | 0.918203 |
| 5 3 | 2 1 | 29 | | -0.325585 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.043501 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.022197 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.032065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7374 %
Double Excitation Contribution (+/-): 13.6363 % / 70.6263 %
||T1||/||T2|| : 0.4322
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 | | -0.126733 |
| 7 1 | 1 2 | 9 | | 0.356427 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.352074 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.541119 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.590483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.079341
Printed all double excitations greater than 0.183589
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= 0.432716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173794 4.729185
2 0.435141 11.840799
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= 0.435141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173768 4.728476
2 0.435108 11.839879
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.840812624812628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5615 %
Double Excitation Contribution (+/-): 0.2475 % / 1.1909 %
||T1||/||T2|| : 8.2776
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 | | 0.982709 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025817 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024101 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052319 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029151 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8133 %
Double Excitation Contribution (+/-): 0.1404 % / 1.0463 %
||T1||/||T2|| : 9.1252
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 | | 0.917611 |
| 5 3 | 2 1 | 29 | | -0.327004 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.042336 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021853 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.031517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021787
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176556 4.804337
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176534 4.803735
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.099386173273217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5753 %
Double Excitation Contribution (+/-): 0.2433 % / 1.1815 %
||T1||/||T2|| : 8.3180
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 | | 0.982622 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025702 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.023959 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052039 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029618 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023872
*******************************************************************************
--------------------------
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= 0.846499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1751394612 4.7657871692
2 0.1951142636 5.3093291904
3 0.7967059819 21.6794725759
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.100780723226222
@@ 8 2 -109.080805920875520
@@ 8 3 -108.479214202530784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5051 %
Double Excitation Contribution : 2.4949 %
||T1||/||T2|| : 6.2515
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 | | -0.693819 |
| 7 2 | 1 1 | 10 | | 0.693819 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008521 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008521 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011829 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009515 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011829 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009515 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013128 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013086 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022948 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012443 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009373 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008092 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008092 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019515 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018852 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007033 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009373 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014668 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014447 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013086 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019515 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018852 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007033 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009373 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022948 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012443 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009373 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014668 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013128 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014447 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006496 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006496 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023866 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008089 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023866 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008089 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007912 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007694 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007690 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007043 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006337 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006862 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013677 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010556 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010556 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011184 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011184 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006772 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006889 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006889 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007976 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024992 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006772 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007976 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007727 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008811 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024992 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023866 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008089 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023866 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008089 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010556 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007912 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007694 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007690 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007043 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006337 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006862 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013677 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010556 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006772 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006889 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006772 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011184 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011184 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006889 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024992 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024992 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007976 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007976 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007727 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008811 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013086 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008406 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009373 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010461 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017601 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006471 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009316 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011664 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008993 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014668 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006877 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018920 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014815 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009373 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007747 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007074 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008406 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013086 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009373 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014815 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009373 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009316 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006877 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018920 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017601 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011664 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008993 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014668 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006471 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007747 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010461 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.006318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9670 %
Double Excitation Contribution : 4.0330 %
||T1||/||T2|| : 4.8780
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 | | 0.689205 |
| 7 2 | 1 1 | 10 | | 0.689205 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.056950 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.065170 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.056950 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.065170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0704 %
Double Excitation Contribution : 97.9296 %
||T1||/||T2|| : 0.1454
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 | | 0.042014 |
| 6 3 | 2 1 | 19 | | -0.075727 |
| 7 2 | 1 1 | 10 | | 0.042014 |
| 7 2 | 2 1 | 11 | | -0.075726 |
| 8 1 | 1 3 | 7 | | 0.070872 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.663777 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.663783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.028777
Printed all double excitations greater than 0.197919
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= 0.796706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177459 4.828907
2 0.197343 5.369988
3 0.801993 21.823334
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= 0.801993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177227 4.822590
2 0.197119 5.363891
3 0.801454 21.808669
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= 0.801454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177250 4.823213
2 0.197142 5.364493
3 0.801509 21.810180
Converged root to diff. -0.000056 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.474410810490411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4866 %
Double Excitation Contribution : 2.5134 %
||T1||/||T2|| : 6.2279
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 | | -0.693691 |
| 7 2 | 1 1 | 10 | | 0.693691 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008546 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008546 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011866 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009546 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011866 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009546 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013156 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013087 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023437 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012790 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009355 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008135 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008135 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019905 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019157 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007164 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009355 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014667 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014496 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013087 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019905 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019157 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007164 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009355 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023437 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012790 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009355 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014667 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013156 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014496 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006515 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006515 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023867 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008090 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023867 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008090 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007916 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007692 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007663 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007052 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006866 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013683 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010564 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010564 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011213 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011213 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006775 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006915 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006915 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007979 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024992 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006775 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007979 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007733 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008815 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024992 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023867 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008090 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023867 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008090 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010564 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007916 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007692 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007663 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007052 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006866 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013683 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010564 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006775 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006915 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006775 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011213 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011213 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006915 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024992 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024992 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007979 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007979 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007733 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008815 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013087 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.006716 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008765 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009355 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010442 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017599 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006462 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009311 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011443 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008878 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014667 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006873 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018938 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015132 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009355 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007731 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007078 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.006716 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008765 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013087 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009355 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015132 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009355 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009311 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006873 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018938 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017599 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011443 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008878 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014667 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006462 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007731 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010442 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.006341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9544 %
Double Excitation Contribution : 4.0456 %
||T1||/||T2|| : 4.8701
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 | | 0.689103 |
| 7 2 | 1 1 | 10 | | 0.689103 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.056634 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.064981 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.056633 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.064981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7408 %
Double Excitation Contribution : 97.2592 %
||T1||/||T2|| : 0.1679
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 | | 0.038309 |
| 6 3 | 2 1 | 19 | | -0.096875 |
| 7 2 | 1 1 | 10 | | 0.038309 |
| 7 2 | 2 1 | 11 | | -0.096870 |
| 8 1 | 1 3 | 7 | | 0.070693 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.658130 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.658166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.033111
Printed all double excitations greater than 0.197240
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= 0.197142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194632 5.296207
2 0.214225 5.829361
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= 0.214225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194309 5.287429
2 0.213899 5.820499
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= 0.213899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194315 5.287591
2 0.213905 5.820662
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.062014793939426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3383 %
Double Excitation Contribution : 2.6617 %
||T1||/||T2|| : 6.0473
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 | | -0.692640 |
| 7 2 | 1 1 | 10 | | 0.692640 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008797 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008797 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012208 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009837 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012208 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009837 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013314 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013064 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027003 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015332 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006695 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009234 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008493 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008493 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022720 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021372 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008142 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009234 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014626 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014823 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013064 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022720 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021372 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008142 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009234 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027003 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015332 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006695 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009234 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014626 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013314 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014823 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006712 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006712 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023830 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008095 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023830 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008095 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007951 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007628 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007427 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007101 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006892 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013714 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010587 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010587 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011394 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011394 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006796 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007089 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007089 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007993 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024951 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006796 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007993 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007777 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008842 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024951 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023830 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008095 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023830 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008095 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010587 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007951 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007628 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007427 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007101 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006892 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013714 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010587 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006796 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007089 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006796 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011394 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011394 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007089 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024951 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024951 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007993 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007993 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007777 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008842 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013064 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.010796 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011440 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009234 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010260 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017452 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009250 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009612 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007898 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014626 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006842 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018961 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017480 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009234 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007597 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007109 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.010796 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011440 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013064 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009234 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017480 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009234 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009250 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006842 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018961 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017452 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009612 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007898 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014626 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007597 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010260 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.006526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8665 %
Double Excitation Contribution : 4.1335 %
||T1||/||T2|| : 4.8158
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 | | 0.688278 |
| 7 2 | 1 1 | 10 | | 0.688278 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.053718 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.063075 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.053718 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.063075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040662
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194680 5.297522
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194674 5.297344
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.081246380407435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution : 2.6647 %
||T1||/||T2|| : 6.0438
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 | | -0.692624 |
| 7 2 | 1 1 | 10 | | 0.692624 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008805 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008805 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012220 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009852 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012220 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009852 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013314 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013064 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027054 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015386 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006716 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009233 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008509 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008509 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022763 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021421 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008162 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009233 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014626 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014824 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013064 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022763 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021421 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008162 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009233 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027054 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015386 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006716 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009233 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014626 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013314 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014824 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006720 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006720 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023830 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008095 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023830 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008095 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007953 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007627 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007427 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007103 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006892 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013715 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010588 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010588 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011392 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011392 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006797 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007089 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007089 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007993 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024953 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006797 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007993 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007781 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008843 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024953 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023830 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008095 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023830 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008095 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010588 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007953 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007627 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007427 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007103 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006892 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013715 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010588 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006797 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007089 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006797 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011392 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011392 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007089 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024953 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024953 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007993 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007993 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007781 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008843 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013064 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.010852 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011488 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009233 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010256 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017442 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009250 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.006561 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009589 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007886 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014626 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006844 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018952 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017523 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009233 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007597 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007110 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.010852 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011488 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013064 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009233 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.006561 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017523 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009233 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009250 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006844 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018952 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017442 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009589 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007886 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014626 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007597 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010256 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.006530
*******************************************************************************
--------------------------
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= 0.753476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1424362359 3.8758871400
2 0.1718269875 4.6756501740
3 0.6364537162 17.3187866044
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.133483948548459
@@ 8 2 -109.104093196948554
@@ 8 3 -108.639466468194556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.1074 % / 0.5646 %
||T1||/||T2|| : 12.1571
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 | | 0.698170 |
| 7 2 | 1 1 | 10 | | 0.698170 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004790 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004790 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006796 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005266 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006796 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005266 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007329 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006354 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005615 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004574 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004574 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013401 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008033 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003413 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003879 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006487 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013401 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004385 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008033 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003413 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006354 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005615 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007329 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003879 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003630 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003630 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012355 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004169 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004014 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003927 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003887 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003880 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004130 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003749 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003939 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003427 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003340 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003340 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006958 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005147 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003920 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004384 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005544 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005664 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004542 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015938 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004465 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003757 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005322 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003487 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003478 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004314 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003787 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005335 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003291 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004027 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003998 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003942 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004234 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012496 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004014 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003927 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003887 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012355 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004169 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005147 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003880 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004130 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003749 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003939 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003427 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003340 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003340 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006958 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003920 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004384 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005544 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003757 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005322 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003478 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003487 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005664 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004027 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005335 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003291 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012496 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003998 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004542 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015938 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004465 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004314 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003787 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003942 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004234 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005635 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006730 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003717 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004194 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004864 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004411 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005309 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005475 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004731 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003961 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004419 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004335 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007441 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003514 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009300 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004700 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003951 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003588 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006487 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003717 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004385 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004194 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005635 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006730 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004864 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003961 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004700 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004731 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003514 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009300 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005475 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004419 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004335 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007441 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003951 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004411 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005309 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8213 %
Double Excitation Contribution (+/-): 0.1277 % / 1.0510 %
||T1||/||T2|| : 9.1565
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 | | 0.698009 |
| 7 2 | 1 1 | 10 | | -0.698009 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029378 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.033033 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029378 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.033033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8293 %
Double Excitation Contribution (+/-): 0.6400 % / 97.5307 %
||T1||/||T2|| : 0.1365
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 | | 0.049923 |
| 8 1 | 1 3 | 7 | | -0.119161 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682977 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.027050
Printed all double excitations greater than 0.198162
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= 0.636454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145503 3.959344
2 0.175250 4.768804
3 0.641703 17.461621
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= 0.641703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145382 3.956059
2 0.175119 4.765226
3 0.641478 17.455493
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= 0.641478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145388 3.956201
2 0.175125 4.765380
3 0.641487 17.455749
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.634433194436383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3263 %
Double Excitation Contribution (+/-): 0.1064 % / 0.5673 %
||T1||/||T2|| : 12.1426
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 | | 0.698044 |
| 7 2 | 1 1 | 10 | | 0.698044 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004817 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004817 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006827 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005294 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006827 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005294 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007326 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006600 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005812 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004607 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004607 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013581 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008195 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003480 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003899 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006333 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013581 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004323 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008195 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003480 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006600 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005812 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007326 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003899 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003649 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003649 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012337 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004169 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004006 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003925 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003888 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003881 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004125 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003726 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003938 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003432 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003345 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003340 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006961 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005141 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003919 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004371 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005580 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005677 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004329 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015871 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004455 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003778 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005338 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003492 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003489 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004174 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003750 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005329 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003296 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004024 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003998 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003949 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004236 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012476 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004006 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003925 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003888 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012337 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004169 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005141 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003881 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004125 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003726 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003938 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003432 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003345 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003340 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006961 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003919 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004371 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005580 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003778 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005338 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003489 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003492 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005677 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004024 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005329 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003296 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012476 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003998 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004329 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015871 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004455 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004174 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003750 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003949 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004236 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005632 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006724 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004003 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004388 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004856 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004394 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005289 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005461 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004714 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003662 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004271 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004253 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007433 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003509 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009271 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004897 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003935 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003590 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006333 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004003 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004323 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004388 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005632 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006724 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004856 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003662 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004897 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004714 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003509 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009271 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005461 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004271 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004253 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007433 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003935 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004394 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005289 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8272 %
Double Excitation Contribution (+/-): 0.1267 % / 1.0461 %
||T1||/||T2|| : 9.1795
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 | | 0.697917 |
| 7 2 | 1 1 | 10 | | -0.697917 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.028885 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.032760 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.028885 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.032760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8695 %
Double Excitation Contribution (+/-): 0.6355 % / 97.4950 %
||T1||/||T2|| : 0.1380
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 | | 0.050853 |
| 8 1 | 1 3 | 7 | | -0.120344 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682703 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.027346
Printed all double excitations greater than 0.198122
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= 0.175125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153608 4.179877
2 0.184506 5.020651
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= 0.184506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153489 4.176646
2 0.184361 5.016708
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= 0.184361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153491 4.176696
2 0.184363 5.016763
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.091557513880616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3239 %
Double Excitation Contribution (+/-): 0.1035 % / 0.5725 %
||T1||/||T2|| : 12.1210
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 | | 0.697702 |
| 7 2 | 1 1 | 10 | | 0.697702 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004905 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004905 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006910 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005366 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003317 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006910 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005366 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003317 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007297 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007186 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006275 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.003330 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004680 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.003330 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004680 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013988 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008565 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003638 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003941 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005900 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013988 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004155 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008565 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003638 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007186 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006275 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007297 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003941 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003707 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003707 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012272 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004164 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003973 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003916 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003888 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003882 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004099 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003658 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003931 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003447 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003354 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003337 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006962 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005118 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003915 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004323 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005662 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005698 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003755 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015656 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004416 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003830 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005382 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003503 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004180 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003512 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003782 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003639 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005305 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003306 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004015 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003996 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003957 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004236 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012404 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003973 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003916 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003888 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012272 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004164 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005118 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003882 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004099 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003658 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003931 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003447 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003354 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003337 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006962 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003915 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004323 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005662 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003830 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005382 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003512 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003503 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005698 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004015 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004180 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005305 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003306 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012404 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003996 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003755 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015656 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004416 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003782 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003639 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003957 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004236 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005612 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006698 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004703 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004855 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004842 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004334 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005222 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005393 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004671 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003846 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004013 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007400 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003495 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009157 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005368 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003884 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003593 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005900 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004703 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004155 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004855 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005612 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006698 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004842 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005368 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004671 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003495 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009157 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005393 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003846 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004013 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007400 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003884 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004334 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005222 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8473 %
Double Excitation Contribution (+/-): 0.1238 % / 1.0289 %
||T1||/||T2|| : 9.2603
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 | | 0.697682 |
| 7 2 | 1 1 | 10 | | -0.697682 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027487 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031933 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027487 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021473
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153889 4.187545
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153885 4.187411
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.122035644866330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3239 %
Double Excitation Contribution (+/-): 0.1034 % / 0.5727 %
||T1||/||T2|| : 12.1207
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 | | 0.697692 |
| 7 2 | 1 1 | 10 | | 0.697692 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004909 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004909 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006913 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005369 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003318 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006913 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005369 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003318 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007295 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007203 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006289 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.003333 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004682 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.003333 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004682 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014000 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008576 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003644 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003941 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005882 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014000 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004151 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008576 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003644 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007203 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006289 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007295 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003941 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003710 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003710 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012271 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004164 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003972 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003916 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003888 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003883 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004098 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003656 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003931 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003448 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003353 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003337 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006962 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005117 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003914 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004322 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005665 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005698 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003736 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015650 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004415 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003831 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005386 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003503 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004180 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003513 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003770 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003636 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005304 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003307 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004014 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003995 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003956 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004236 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012403 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003972 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003916 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003888 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012271 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004164 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005117 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003883 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004098 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003656 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003931 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003448 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003353 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003337 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006962 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003914 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004322 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005665 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003831 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005386 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003513 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003503 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005698 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004014 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004180 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005304 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003307 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012403 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003995 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003736 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015650 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004415 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003770 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003636 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003956 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004236 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005611 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006697 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004724 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004868 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004842 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004330 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005219 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005387 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004670 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003829 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004005 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007398 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003495 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009150 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005382 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003881 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003592 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005882 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004724 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004151 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004868 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005611 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006697 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004842 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005382 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004670 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003495 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009150 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005387 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003829 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004005 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007398 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003881 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004330 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005219 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7627433407
Total MP2 energy: -109.2903456298
Total CC2 energy: -109.3167964967
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6342032 | 17.25755 | 139191.521 | 92.87 |
| ^1Ag | 2 | 0.7061498 | 19.21531 | 154981.976 | 88.38 |
| ^1Ag | 3 | 0.7620928 | 20.73760 | 167260.032 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6041059 | 16.43856 | 132585.921 | 97.49 |
| ^3Ag | 2 | 0.6626171 | 18.03073 | 145427.638 | 96.83 |
| ^3Ag | 3 | 0.7445019 | 20.25893 | 163399.274 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4650501 | 12.65466 | 102066.706 | 84.88 |
| ^1B3u | 2 | 0.6628508 | 18.03709 | 145478.932 | 96.01 |
| ^1B3u | 3 | 0.7487118 | 20.37349 | 164323.250 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3885770 | 10.57372 | 85282.800 | 96.82 |
| ^3B3u | 2 | 0.6385611 | 17.37613 | 140147.952 | 98.82 |
| ^3B3u | 3 | 0.7382669 | 20.08926 | 162030.850 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4650501 | 12.65466 | 102066.706 | 84.88 |
| ^1B2u | 2 | 0.6628508 | 18.03709 | 145478.932 | 96.01 |
| ^1B2u | 3 | 0.7487118 | 20.37349 | 164323.250 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3885770 | 10.57372 | 85282.800 | 96.82 |
| ^3B2u | 2 | 0.6385611 | 17.37613 | 140147.952 | 98.82 |
| ^3B2u | 3 | 0.7382669 | 20.08926 | 162030.850 | 96.64 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7620923 | 20.73759 | 167259.932 | 86.44 |
| ^1B1g | 2 | 0.7689394 | 20.92390 | 168762.684 | 87.73 |
| ^1B1g | 3 | 1.0474479 | 28.50251 | 229888.234 | 14.63 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7569253 | 20.59698 | 166125.891 | 96.88 |
| ^3B1g | 2 | 0.7685261 | 20.91266 | 168671.979 | 96.18 |
| ^3B1g | 3 | 1.0471028 | 28.49312 | 229812.499 | 37.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2762598 | 7.51741 | 60632.027 | 97.26 |
| ^1B1u | 2 | 0.4035129 | 10.98014 | 88560.837 | 96.60 |
| ^1B1u | 3 | 0.5860771 | 15.94797 | 128629.047 | 93.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1641091 | 4.46564 | 36017.793 | 99.39 |
| ^3B1u | 2 | 0.2086956 | 5.67890 | 45803.383 | 99.36 |
| ^3B1u | 3 | 0.4648395 | 12.64893 | 102020.483 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2429459 | 6.61089 | 53320.453 | 94.18 |
| ^1B2g | 2 | 0.5428195 | 14.77087 | 119135.107 | 97.33 |
| ^1B2g | 3 | 0.7668712 | 20.86763 | 168308.780 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2058661 | 5.60190 | 45182.395 | 98.43 |
| ^3B2g | 2 | 0.4951363 | 13.47334 | 108669.848 | 99.30 |
| ^3B2g | 3 | 0.7515669 | 20.45118 | 164949.872 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2429459 | 6.61089 | 53320.453 | 94.18 |
| ^1B3g | 2 | 0.5428195 | 14.77087 | 119135.107 | 97.33 |
| ^1B3g | 3 | 0.7668712 | 20.86763 | 168308.780 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2058661 | 5.60190 | 45182.395 | 98.43 |
| ^3B3g | 2 | 0.4951363 | 13.47334 | 108669.848 | 99.30 |
| ^3B3g | 3 | 0.7515669 | 20.45118 | 164949.872 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2493181 | 6.78429 | 54719.000 | 97.73 |
| ^1Au | 2 | 0.2762599 | 7.51742 | 60632.050 | 97.26 |
| ^1Au | 3 | 0.8920902 | 24.27501 | 195791.169 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2086949 | 5.67888 | 45803.233 | 99.36 |
| ^3Au | 2 | 0.2465038 | 6.70771 | 54101.325 | 99.15 |
| ^3Au | 3 | 0.8859930 | 24.10910 | 194452.986 | 98.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6825932574
2 ^1Ag -108.6106466481
3 ^1Ag -108.5547037074
1 ^3Ag -108.7126905838
2 ^3Ag -108.6541794172
3 ^3Ag -108.5722946174
1 ^1B3u -108.8517463612
2 ^1B3u -108.6539457058
3 ^1B3u -108.5680846719
1 ^3B3u -108.9282194642
2 ^3B3u -108.6782354354
3 ^3B3u -108.5785296165
1 ^1B2u -108.8517463612
2 ^1B2u -108.6539457058
3 ^1B2u -108.5680846719
1 ^3B2u -108.9282194642
2 ^3B2u -108.6782354354
3 ^3B2u -108.5785296165
1 ^1B1g -108.5547041664
2 ^1B1g -108.5478571229
3 ^1B1g -108.2693486205
1 ^3B1g -108.5598712347
2 ^3B1g -108.5482704058
3 ^3B1g -108.2696936958
1 ^1B1u -109.0405366541
2 ^1B1u -108.9132836273
3 ^1B1u -108.7307194322
1 ^3B1u -109.1526873536
2 ^3B1u -109.1081009242
3 ^3B1u -108.8519569688
1 ^1B2g -109.0738506354
2 ^1B2g -108.7739770060
3 ^1B2g -108.5499252625
1 ^3B2g -109.1109303576
2 ^3B2g -108.8216602331
3 ^3B2g -108.5652295712
1 ^1B3g -109.0738506354
2 ^1B3g -108.7739770060
3 ^1B3g -108.5499252625
1 ^3B3g -109.1109303576
2 ^3B3g -108.8216602331
3 ^3B3g -108.5652295712
1 ^1Au -109.0674783850
2 ^1Au -109.0405365479
3 ^1Au -108.4247062848
1 ^3Au -109.1081016102
2 ^3Au -109.0702927216
3 ^3Au -108.4308034945
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.3167964967
Total CCSD energy: -109.2361647128
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3892116 | 10.59099 | 85422.070 | 1.10 |
| ^1Ag | 2 | 0.4505024 | 12.25879 | 98873.838 | 0.03 |
| ^1Ag | 3 | 0.5294474 | 14.40700 | 116200.265 | 3.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5813067 | 15.81816 | 127582.075 | 18.98 |
| ^3Ag | 2 | 0.6133780 | 16.69086 | 134620.906 | 98.28 |
| ^3Ag | 3 | 0.6531431 | 17.77293 | 143348.345 | 90.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4228073 | 11.50517 | 92795.486 | 54.41 |
| ^1B3u | 2 | 0.5491333 | 14.94268 | 120520.835 | 36.17 |
| ^1B3u | 3 | 0.5842760 | 15.89896 | 128233.765 | 12.68 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3763271 | 10.24038 | 82594.258 | 95.70 |
| ^3B3u | 2 | 0.4488656 | 12.21425 | 98514.608 | 3.31 |
| ^3B3u | 3 | 0.5098450 | 13.87359 | 111898.032 | 14.53 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4228073 | 11.50517 | 92795.486 | 54.41 |
| ^1B2u | 2 | 0.5491333 | 14.94268 | 120520.835 | 36.17 |
| ^1B2u | 3 | 0.5842760 | 15.89896 | 128233.765 | 12.68 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3763271 | 10.24038 | 82594.258 | 95.70 |
| ^3B2u | 2 | 0.4488656 | 12.21425 | 98514.608 | 3.31 |
| ^3B2u | 3 | 0.5098450 | 13.87359 | 111898.032 | 14.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5294473 | 14.40699 | 116200.258 | 1.73 |
| ^1B1g | 2 | 0.5332595 | 14.51073 | 117036.939 | 5.22 |
| ^1B1g | 3 | 0.5747425 | 15.63954 | 126141.387 | 7.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3874623 | 10.54339 | 85038.149 | 0.30 |
| ^3B1g | 2 | 0.4466428 | 12.15377 | 98026.760 | 1.20 |
| ^3B1g | 3 | 0.5506460 | 14.98384 | 120852.817 | 15.22 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2270005 | 6.17700 | 49820.841 | 95.70 |
| ^1B1u | 2 | 0.3857016 | 10.49548 | 84651.726 | 95.99 |
| ^1B1u | 3 | 0.6094262 | 16.58333 | 133753.598 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0984756 | 2.67966 | 21612.899 | 99.42 |
| ^3B1u | 2 | 0.1569748 | 4.27150 | 34451.989 | 99.33 |
| ^3B1u | 3 | 0.4433227 | 12.06342 | 97298.078 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2245564 | 6.11049 | 49284.435 | 94.41 |
| ^1B2g | 2 | 0.4953921 | 13.48030 | 108725.987 | 95.64 |
| ^1B2g | 3 | 0.6723293 | 18.29501 | 147559.231 | 51.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1804935 | 4.91148 | 39613.738 | 98.74 |
| ^3B2g | 2 | 0.4466536 | 12.15406 | 98029.125 | 99.04 |
| ^3B2g | 3 | 0.6696997 | 18.22346 | 146982.098 | 66.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2245564 | 6.11049 | 49284.435 | 94.41 |
| ^1B3g | 2 | 0.4953921 | 13.48030 | 108725.987 | 95.64 |
| ^1B3g | 3 | 0.6723293 | 18.29501 | 147559.231 | 51.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1804935 | 4.91148 | 39613.738 | 98.74 |
| ^3B3g | 2 | 0.4466536 | 12.15406 | 98029.125 | 99.04 |
| ^3B3g | 3 | 0.6696997 | 18.22346 | 146982.098 | 66.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2054531 | 5.59066 | 45091.746 | 97.05 |
| ^1Au | 2 | 0.2270005 | 6.17700 | 49820.856 | 95.70 |
| ^1Au | 3 | 0.8464987 | 23.03440 | 185784.995 | 82.80 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1569745 | 4.27149 | 34451.912 | 99.33 |
| ^3Au | 2 | 0.1940999 | 5.28173 | 42599.996 | 98.93 |
| ^3Au | 3 | 0.7534761 | 20.50313 | 165368.893 | 3.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8469531223
2 ^1Ag -108.7856623554
3 ^1Ag -108.7067173459
1 ^3Ag -108.6548580032
2 ^3Ag -108.6227867261
3 ^3Ag -108.5830215868
1 ^1B3u -108.8133573648
2 ^1B3u -108.6870313767
3 ^1B3u -108.6518886850
1 ^3B3u -108.8598375822
2 ^3B3u -108.7872991293
3 ^3B3u -108.7263197625
1 ^1B2u -108.8133573648
2 ^1B2u -108.6870313767
3 ^1B2u -108.6518886850
1 ^3B2u -108.8598375822
2 ^3B2u -108.7872991293
3 ^3B2u -108.7263197625
1 ^1B1g -108.7067173761
2 ^1B1g -108.7029051766
3 ^1B1g -108.6614222607
1 ^3B1g -108.8487023922
2 ^3B1g -108.7895219242
3 ^3B1g -108.6855187578
1 ^1B1u -109.0091642573
2 ^1B1u -108.8504630673
3 ^1B1u -108.6267384752
1 ^3B1u -109.1376890980
2 ^3B1u -109.0791898988
3 ^3B1u -108.7928420453
1 ^1B2g -109.0116083024
2 ^1B2g -108.7407726617
3 ^1B2g -108.5638353788
1 ^3B2g -109.0556712406
2 ^3B2g -108.7895111506
3 ^3B2g -108.5664649908
1 ^1B3g -109.0116083024
2 ^1B3g -108.7407726617
3 ^1B3g -108.5638353788
1 ^3B3g -109.0556712406
2 ^3B3g -108.7895111506
3 ^3B3g -108.5664649908
1 ^1Au -109.0307115975
2 ^1Au -109.0091641877
3 ^1Au -108.3896659818
1 ^3Au -109.0791902493
2 ^3Au -109.0420648488
3 ^3Au -108.4826885893
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.2361647128
Total CC3 energy: -109.2759201844
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3136907 | 8.53596 | 68847.140 | 0.76 |
| ^1Ag | 2 | 0.3817948 | 10.38917 | 83794.277 | 0.03 |
| ^1Ag | 3 | 0.4424097 | 12.03858 | 97097.698 | 0.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3158018 | 8.59340 | 69310.482 | 0.25 |
| ^3Ag | 2 | 0.4853174 | 13.20616 | 106514.857 | 3.81 |
| ^3Ag | 3 | 0.6011512 | 16.35816 | 131937.442 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3617972 | 9.84500 | 79405.312 | 23.15 |
| ^1B3u | 2 | 0.4721557 | 12.84801 | 103626.189 | 13.73 |
| ^1B3u | 3 | 0.5055857 | 13.75769 | 110963.225 | 57.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3492771 | 9.50431 | 76657.468 | 37.70 |
| ^3B3u | 2 | 0.3598855 | 9.79298 | 78985.748 | 57.62 |
| ^3B3u | 3 | 0.4170405 | 11.34825 | 91529.803 | 66.23 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3617972 | 9.84500 | 79405.312 | 23.15 |
| ^1B2u | 2 | 0.4721557 | 12.84801 | 103626.189 | 13.73 |
| ^1B2u | 3 | 0.5055857 | 13.75769 | 110963.225 | 57.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3492771 | 9.50431 | 76657.468 | 37.70 |
| ^3B2u | 2 | 0.3598855 | 9.79298 | 78985.748 | 57.62 |
| ^3B2u | 3 | 0.4170405 | 11.34825 | 91529.803 | 66.23 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3817949 | 10.38917 | 83794.296 | 0.02 |
| ^1B1g | 2 | 0.4424057 | 12.03847 | 97096.826 | 0.08 |
| ^1B1g | 3 | 0.4582481 | 12.46957 | 100573.841 | 2.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3158006 | 8.59337 | 69310.212 | 0.24 |
| ^3B1g | 2 | 0.3675782 | 10.00231 | 80674.091 | 0.75 |
| ^3B1g | 3 | 0.4571758 | 12.44039 | 100338.489 | 1.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2139066 | 5.82069 | 46947.064 | 95.87 |
| ^1B1u | 2 | 0.3283846 | 8.93580 | 72072.094 | 96.32 |
| ^1B1u | 3 | 0.5670207 | 15.42942 | 124446.666 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1027596 | 2.79623 | 22553.130 | 99.36 |
| ^3B1u | 2 | 0.1538853 | 4.18743 | 33773.929 | 99.32 |
| ^3B1u | 3 | 0.4368763 | 11.88801 | 95883.258 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2185349 | 5.94664 | 47962.865 | 93.47 |
| ^1B2g | 2 | 0.4782773 | 13.01459 | 104969.725 | 94.22 |
| ^1B2g | 3 | 0.6024768 | 16.39423 | 132228.370 | 33.81 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1765340 | 4.80373 | 38744.737 | 98.58 |
| ^3B2g | 2 | 0.4351076 | 11.83988 | 95495.070 | 98.81 |
| ^3B2g | 3 | 0.5778367 | 15.72374 | 126820.502 | 15.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2185349 | 5.94664 | 47962.865 | 93.47 |
| ^1B3g | 2 | 0.4782773 | 13.01459 | 104969.725 | 94.22 |
| ^1B3g | 3 | 0.6024768 | 16.39423 | 132228.370 | 33.81 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1765340 | 4.80373 | 38744.737 | 98.58 |
| ^3B3g | 2 | 0.4351076 | 11.83988 | 95495.070 | 98.81 |
| ^3B3g | 3 | 0.5778367 | 15.72374 | 126820.502 | 15.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1946738 | 5.29734 | 42725.961 | 97.34 |
| ^1Au | 2 | 0.2139054 | 5.82066 | 46946.806 | 95.87 |
| ^1Au | 3 | 0.8015094 | 21.81018 | 175910.973 | 2.74 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1538845 | 4.18741 | 33773.752 | 99.32 |
| ^3Au | 2 | 0.1843627 | 5.01676 | 40462.929 | 98.85 |
| ^3Au | 3 | 0.6414870 | 17.45575 | 140790.119 | 1.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9622295294
2 ^1Ag -108.8941253613
3 ^1Ag -108.8335105169
1 ^3Ag -108.9601183870
2 ^3Ag -108.7906027804
3 ^3Ag -108.6747689597
1 ^1B3u -108.9141229573
2 ^1B3u -108.8037645221
3 ^1B3u -108.7703345251
1 ^3B3u -108.9266430573
2 ^3B3u -108.9160346345
3 ^3B3u -108.8588797147
1 ^1B2u -108.9141229573
2 ^1B2u -108.8037645221
3 ^1B2u -108.7703345251
1 ^3B2u -108.9266430573
2 ^3B2u -108.9160346345
3 ^3B2u -108.8588797147
1 ^1B1g -108.8941252745
2 ^1B1g -108.8335144869
3 ^1B1g -108.8176720427
1 ^3B1g -108.9601196204
2 ^3B1g -108.9083419774
3 ^3B1g -108.8187443871
1 ^1B1u -109.0620136207
2 ^1B1u -108.9475355590
3 ^1B1u -108.7088994489
1 ^3B1u -109.1731605615
2 ^3B1u -109.1220348402
3 ^3B1u -108.8390439127
1 ^1B2g -109.0573852889
2 ^1B2g -108.7976429224
3 ^1B2g -108.6734433942
1 ^3B2g -109.0993861733
2 ^3B2g -108.8408126248
3 ^3B2g -108.6980834532
1 ^1B3g -109.0573852889
2 ^1B3g -108.7976429224
3 ^1B3g -108.6734433942
1 ^3B3g -109.0993861733
2 ^3B3g -108.8408126248
3 ^3B3g -108.6980834532
1 ^1Au -109.0812463804
2 ^1Au -109.0620147939
3 ^1Au -108.4744108105
1 ^3Au -109.1220356449
2 ^3Au -109.0915575139
3 ^3Au -108.6344331944
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12022.860 3119.471
Date and time (Linux) : Wed Oct 9 09:27:02 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 20 minutes 24 seconds
Total wall time used in DALTON: 52 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 09:27:02 2019
Host name : nazare073.cluster
Reference in New Issue Copy Permalink