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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:33:38 2019
Host name : nazare070.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 2.400
*******************************************************************
*********** 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 1.20000000 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 1.2000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
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: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.293229 0.000000 1.000000 0.000000
IC 11.293229 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44750.62 MHz ( 1.492720 cm-1)
@ Nuclear repulsion energy : 20.416666666667 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
-15.682495 -1.298979 -0.508019
Huckel EHT eigenvalues for symmetry : 2
-0.619055
Huckel EHT eigenvalues for symmetry : 3
-0.619055
Huckel EHT eigenvalues for symmetry : 5
-15.681787 -0.832970 -0.273349
Huckel EHT eigenvalues for symmetry : 6
-0.398345
Huckel EHT eigenvalues for symmetry : 7
-0.398345
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:33:39 2019
Host name : nazare070.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 -108.662418975 2.30D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012174
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.883743233 4.06D-01 -2.21D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006259
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.891401200 8.69D-02 -7.66D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009667
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.892035613 1.87D-02 -6.34D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008967
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.892070542 3.27D-03 -3.49D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009118
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.892071706 3.32D-04 -1.16D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009095
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.892071714 2.66D-05 -8.38D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009098
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.892071714 3.86D-06 -6.62D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009097
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.892071714 5.02D-07 -1.56D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.892071714266 5.02D-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 -15.73721643 -1.35323408 -0.61411048 0.39228773 0.56367011
1.06162878 1.63324285 1.98469605 2.91480379 3.80574491
4.28158801 4.74647414 5.66481155 6.53864418 8.49264198
11.58156339
2 B3u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952
4.03958202 5.18036161 5.45479318
3 B2u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952
4.03958202 5.18036161 5.45479318
4 B1g 1.06162878 3.80574491 4.74647414
5 B1u -15.73566852 -0.83098193 0.38239497 0.64976885 0.85942455
1.44896130 1.79982114 2.05393609 4.42404363 4.58904160
4.80131743 5.01999036 6.22240874 9.40720545 11.91005385
13.59448892
6 B2g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324
4.97180883 5.84769818 6.24940495
7 B3g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324
4.97180883 5.84769818 6.24940495
8 Au 1.44896130 4.80131743 5.01999036
E(LUMO) : 0.08347545 au (symmetry 7)
- E(HOMO) : -0.54911997 au (symmetry 2)
------------------------------------------
gap : 0.63259542 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.159 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.892071714266
@ Nuclear repulsion: 20.416666666667
@ Electronic energy: -129.308738380932
@ Final gradient norm: 0.000000502384
Date and time (Linux) : Wed Oct 9 08:33:39 2019
Host name : nazare070.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 0.7046 -0.0148 0.0070 0.0290 0.0425 -0.0000 -0.2763
2 N :s -0.0092 0.6150 0.2533 -0.1995 0.1180 -0.0000 -1.4307
3 N :s 0.0030 0.0019 -0.0105 -0.5654 0.0385 0.0000 0.7964
4 N :s 0.0003 -0.1066 0.1685 2.2358 0.0465 0.0000 -1.3553
5 N :pz -0.0044 -0.2603 0.6843 -0.1357 -0.0174 0.0000 0.1997
6 N :pz 0.0032 0.0304 -0.0395 -0.0691 -0.9483 -0.0000 -0.7280
7 N :pz 0.0013 0.0643 -0.0660 -0.0012 1.1957 0.0000 0.6389
8 N :dxx 0.0007 -0.0022 0.0018 -0.0612 -0.0064 0.0053 0.1044
9 N :dyy 0.0007 -0.0022 0.0018 -0.0612 -0.0064 -0.0053 0.1044
10 N :dzz 0.0010 0.0100 -0.0109 -0.0690 0.0235 0.0000 0.1061
11 N :dxx 0.0014 -0.0040 -0.0043 -0.4157 0.0387 -0.3168 0.8614
12 N :dyy 0.0014 -0.0040 -0.0043 -0.4157 0.0387 0.3168 0.8614
13 N :dzz 0.0013 0.0118 -0.0207 -0.4380 0.0252 0.0000 0.2503
14 N :fxxz -0.0002 0.0002 -0.0001 -0.0036 0.0627 0.0050 0.0376
15 N :fyyz -0.0002 0.0002 -0.0001 -0.0036 0.0627 -0.0050 0.0376
16 N :fzzz -0.0001 -0.0033 0.0030 0.0071 0.0627 -0.0000 0.0408
Orbital 8 9 10 11 12 13
1 N :s 0.5349 0.1077 -0.0000 0.0809 0.0000 -0.1302
2 N :s 2.4807 0.4841 -0.0000 0.4978 0.0000 -0.5212
3 N :s -0.4805 0.0472 0.0000 -0.2228 -0.0000 0.0962
4 N :s -0.0263 -0.3231 -0.0000 0.2806 -0.0000 0.2018
5 N :pz 0.7324 -2.8430 0.0000 -0.8219 -0.0000 -0.3363
6 N :pz -1.4755 4.1181 -0.0000 0.5581 0.0000 3.6888
7 N :pz 0.4005 0.3924 0.0000 0.0235 -0.0000 -0.5826
8 N :dxx -0.0811 -0.0121 0.0330 0.1383 -0.4103 0.1476
9 N :dyy -0.0811 -0.0121 -0.0330 0.1383 0.4103 0.1476
10 N :dzz -0.0715 0.0049 0.0000 -0.4145 -0.0000 -0.2720
11 N :dxx -0.2621 0.0471 -0.0627 -0.3094 0.1830 -0.0887
12 N :dyy -0.2621 0.0471 0.0627 -0.3094 -0.1830 -0.0887
13 N :dzz -0.8489 -0.1851 0.0000 0.1025 -0.0000 0.2387
14 N :fxxz 0.0907 -0.2094 -0.3214 -0.0779 -0.0208 -0.4722
15 N :fyyz 0.0907 -0.2094 0.3214 -0.0779 0.0208 -0.4722
16 N :fzzz 0.0804 -0.3368 -0.0000 0.0914 0.0000 -0.5926
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386
2 N :px -0.0158 -1.0799 0.3002 4.7743 -0.4000 0.0000 -0.4731
3 N :px 0.0041 0.8416 -0.1364 0.4287 0.1167 0.0000 0.0548
4 N :dxz -0.0135 0.0065 0.0078 0.0123 -0.3875 -0.0000 0.7626
5 N :dxz -0.0380 0.0689 0.6087 0.0881 0.2481 0.0000 -0.3820
6 N :fxxx 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078
7 N :fxyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078
8 N :fxzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819
Orbital 8
1 N :px -0.8589
2 N :px 4.7548
3 N :px -0.2167
4 N :dxz 0.0121
5 N :dxz 0.0300
6 N :fxxx -0.7055
7 N :fxyy -0.7055
8 N :fxzz -0.5908
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386
2 N :py -0.0158 -1.0799 0.3002 4.7743 -0.4000 -0.0000 -0.4731
3 N :py 0.0041 0.8416 -0.1364 0.4287 0.1167 -0.0000 0.0548
4 N :dyz -0.0135 0.0065 0.0078 0.0123 -0.3875 0.0000 0.7626
5 N :dyz -0.0380 0.0689 0.6087 0.0881 0.2481 -0.0000 -0.3820
6 N :fxxy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078
7 N :fyyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078
8 N :fyzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819
Orbital 8
1 N :py -0.8589
2 N :py 4.7548
3 N :py -0.2167
4 N :dyz 0.0121
5 N :dyz 0.0300
6 N :fxxy -0.7055
7 N :fyyy -0.7055
8 N :fyzz -0.5908
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0106 -0.0659 0.8206
2 N :dxy 0.6336 0.1254 -0.3661
3 N :fxyz -0.0099 0.6428 0.0416
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7036 0.0027 -0.0099 -0.0427 0.0821 -0.0000 -0.1183
2 N :s -0.0133 0.6838 -0.3987 -0.0592 0.6671 -0.0000 -0.7730
3 N :s 0.0037 0.0107 -0.1511 -0.6674 0.7552 0.0000 0.9268
4 N :s -0.0024 0.0127 -2.3249 5.8844 -10.4057 -0.0000 -0.4058
5 N :pz -0.0049 0.2792 0.1750 -0.6190 -0.6220 -0.0000 -0.7687
6 N :pz 0.0085 -0.0267 0.0410 -0.1325 0.2305 0.0000 -0.7853
7 N :pz 0.0033 -0.0292 2.2370 -1.3663 4.4775 -0.0000 -0.7223
8 N :dxx 0.0008 0.0022 -0.0240 -0.0620 0.0714 0.0077 0.1078
9 N :dyy 0.0008 0.0022 -0.0240 -0.0620 0.0714 -0.0077 0.1078
10 N :dzz 0.0009 -0.0010 -0.0048 -0.0703 0.0605 0.0000 0.0903
11 N :dxx 0.0017 0.0055 -0.0723 -0.4851 0.6807 -0.4147 0.5522
12 N :dyy 0.0017 0.0055 -0.0723 -0.4851 0.6807 0.4147 0.5522
13 N :dzz 0.0003 0.0018 -0.2837 -0.5608 0.1196 0.0000 1.5893
14 N :fxxz -0.0004 0.0012 0.0075 0.0136 -0.0153 -0.0034 -0.0092
15 N :fyyz -0.0004 0.0012 0.0075 0.0136 -0.0153 0.0034 -0.0092
16 N :fzzz -0.0003 0.0009 0.0246 0.0028 0.0522 0.0000 -0.0615
Orbital 8 9 10 11 12
1 N :s 0.3736 -0.0386 -0.0365 0.0000 0.0000
2 N :s 1.9574 -0.1501 -0.3718 -0.0000 0.0000
3 N :s -0.9961 0.5332 -0.3443 0.0000 0.0000
4 N :s 7.5978 -0.4261 -2.3992 -0.0000 -0.0000
5 N :pz -0.5275 2.3062 -0.7413 -0.0000 0.0000
6 N :pz -0.0343 -3.8699 0.8549 0.0000 -0.0000
7 N :pz -2.7716 -0.8161 1.7836 -0.0000 0.0000
8 N :dxx -0.1138 0.0337 -0.1717 0.3592 -0.2182
9 N :dyy -0.1138 0.0337 -0.1717 -0.3592 0.2182
10 N :dzz -0.1158 0.0409 0.1611 0.0000 0.0000
11 N :dxx -1.1422 0.2912 0.1480 -0.1690 0.2164
12 N :dyy -1.1422 0.2912 0.1480 0.1690 -0.2164
13 N :dzz -0.1445 0.7982 -1.0466 0.0000 0.0000
14 N :fxxz -0.0242 -0.0941 0.0530 -0.1945 -0.3645
15 N :fyyz -0.0242 -0.0941 0.0530 0.1945 0.3645
16 N :fzzz -0.0549 0.2712 0.4051 0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333
2 N :px -0.1104 -1.0474 0.3696 5.1263 0.0000 -0.3616 5.3551
3 N :px 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518
4 N :dxz 0.0088 0.0151 -0.0339 0.0003 0.0000 0.8059 0.2729
5 N :dxz 0.0093 -0.1037 1.3535 -0.4272 -0.0000 -0.9863 -0.1748
6 N :fxxx 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763
7 N :fxyy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763
8 N :fxzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670
Orbital 8
1 N :px 1.5344
2 N :px -4.1550
3 N :px -0.3387
4 N :dxz 0.1407
5 N :dxz 1.0700
6 N :fxxx 0.5225
7 N :fxyy 0.5225
8 N :fxzz -0.3351
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333
2 N :py -0.1104 -1.0474 0.3696 5.1263 -0.0000 -0.3616 5.3551
3 N :py 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518
4 N :dyz 0.0088 0.0151 -0.0339 0.0003 -0.0000 0.8059 0.2729
5 N :dyz 0.0093 -0.1037 1.3535 -0.4272 0.0000 -0.9863 -0.1748
6 N :fxxy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763
7 N :fyyy 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763
8 N :fyzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670
Orbital 8
1 N :py 1.5344
2 N :py -4.1550
3 N :py -0.3387
4 N :dyz 0.1407
5 N :dyz 1.0700
6 N :fxxy 0.5225
7 N :fyyy 0.5225
8 N :fyzz -0.3351
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0155 -0.7183 0.4364
2 N :dxy 0.8293 0.3380 -0.4329
3 N :fxyz 0.0068 0.3889 0.7290
Total CPU time used in SIRIUS : 0.22 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:33:39 2019
Host name : nazare070.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 : -109.3522548755734647
Iter. 1: Coupled cluster CC2 energy : -109.3515724121893413
Iter. 2: Coupled cluster CC2 energy : -109.3640260387540621
Iter. 3: Coupled cluster CC2 energy : -109.3667024671259895
Iter. 4: Coupled cluster CC2 energy : -109.3666220356666656
Iter. 5: Coupled cluster CC2 energy : -109.3666275454175576
Iter. 6: Coupled cluster CC2 energy : -109.3666332061613957
Iter. 7: Coupled cluster CC2 energy : -109.3666335377585597
Iter. 8: Coupled cluster CC2 energy : -109.3666334482600178
Iter. 9: Coupled cluster CC2 energy : -109.3666333775845061
Iter. 10: Coupled cluster CC2 energy : -109.3666333831404671
CC2 energy converged to within 0.10D-07 is -109.366633383140
Final 2-norm of the CC vector function: 3.35102064D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8920717143
Total MP2 energy: -109.3522548756
Total CC2 energy: -109.3666333831
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6476414043 17.6232190840
2 0.7762422873 21.1226271190
3 0.7867396708 21.4082754565
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.718991978793653
@@ 1 2 -108.590391095866295
@@ 1 3 -108.579893712299622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7874 %
Double Excitation Contribution : 6.2126 %
||T1||/||T2|| : 3.8854
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 | | 0.958305 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111964 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193688
Printed all double excitations greater than 0.049850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6191 %
Double Excitation Contribution : 8.3809 %
||T1||/||T2|| : 3.3063
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 | | -0.305662 |
| 3 3 | 1 1 | 47 | | -0.305662 |
| 5 5 | 1 2 | 68 | | 0.837700 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.063599 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.059466 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.125305 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.059466 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.125305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6835 %
Double Excitation Contribution : 7.3165 %
||T1||/||T2|| : 3.5592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.806331 |
| 2 2 | 1 1 | 40 | | 0.305724 |
| 3 3 | 1 1 | 47 | | 0.305724 |
| 5 5 | 1 2 | 68 | | 0.277655 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.089635 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.089635 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.099597 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.099597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192545
Printed all double excitations greater than 0.054098
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6118348689 16.6488736898
2 0.7338619325 19.9693990027
3 0.7718203951 21.0023013135
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.754798514274455
@@ 1 2 -108.632771450626990
@@ 1 3 -108.594812987990608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0001 %
Double Excitation Contribution (+/-): 0.7153 % / 1.2845 %
||T1||/||T2|| : 7.0002
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 | | 0.970322 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.039839 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.039839 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.032194 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052759 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2783 %
Double Excitation Contribution (+/-): 0.6890 % / 1.0327 %
||T1||/||T2|| : 7.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.340305 |
| 2 2 | 1 1 | 40 | | -0.413774 |
| 3 3 | 1 1 | 47 | | -0.413774 |
| 5 5 | 1 2 | 68 | | -0.689345 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.032650 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.042878 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.032650 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.042878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6266 %
Double Excitation Contribution (+/-): 0.5282 % / 0.8452 %
||T1||/||T2|| : 8.4742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.585519 |
| 2 2 | 1 1 | 40 | | 0.508186 |
| 3 3 | 1 1 | 47 | | 0.508186 |
| 5 5 | 1 2 | 68 | | -0.322193 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.036742 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.024289 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023438
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4845540277 13.1853858178
2 0.6793179270 18.4851811134
3 0.7548702036 20.5410631387
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.882079355457918
@@ 2 2 -108.687315456098801
@@ 2 3 -108.611763179545079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2626 %
Double Excitation Contribution : 10.7374 %
||T1||/||T2|| : 2.8833
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 | | 0.931436 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.188700 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152320 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.086582 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.073741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188958
Printed all double excitations greater than 0.065536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6462 %
Double Excitation Contribution : 3.3538 %
||T1||/||T2|| : 5.3682
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 | | 0.980250 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068090 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048213 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.040563 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.044361 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.047856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196618
Printed all double excitations greater than 0.036627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5737 %
Double Excitation Contribution : 6.4263 %
||T1||/||T2|| : 3.8159
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 | | -0.959257 |
+-----------------------------------------------------------------------------+
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.073986 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.062473 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100999 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100082 |
| 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.057771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193467
Printed all double excitations greater than 0.050700
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3969711169 10.8021335814
2 0.6537081511 17.7883036600
3 0.7466383442 20.3170628486
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.969662266270618
@@ 2 2 -108.712925232067533
@@ 2 3 -108.619995038989629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7719 %
Double Excitation Contribution (+/-): 0.5715 % / 1.6566 %
||T1||/||T2|| : 6.6244
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 | | 0.974454 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.030512 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.051232 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.050869 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.067714 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0115 %
Double Excitation Contribution (+/-): 0.3098 % / 0.6787 %
||T1||/||T2|| : 10.0081
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 | | 0.974427 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023350 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.021117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6402 %
Double Excitation Contribution (+/-): 0.7103 % / 1.6495 %
||T1||/||T2|| : 6.4325
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 | | -0.969652 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.036466 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038192 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.035137 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.036466 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049042 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030723
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4845540277 13.1853858178
2 0.6793179270 18.4851811134
3 0.7548702036 20.5410631387
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.882079355457918
@@ 3 2 -108.687315456098801
@@ 3 3 -108.611763179545079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2626 %
Double Excitation Contribution : 10.7374 %
||T1||/||T2|| : 2.8833
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 | | 0.931436 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.086582 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152320 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.188700 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.073741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188958
Printed all double excitations greater than 0.065536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6462 %
Double Excitation Contribution : 3.3538 %
||T1||/||T2|| : 5.3682
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 | | 0.980250 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048213 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068090 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.040563 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.044361 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.047856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196618
Printed all double excitations greater than 0.036627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5737 %
Double Excitation Contribution : 6.4263 %
||T1||/||T2|| : 3.8159
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 | | -0.959257 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.062473 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.073986 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100082 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100999 |
| 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.057771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193467
Printed all double excitations greater than 0.050700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3969711169 10.8021335814
2 0.6537081511 17.7883036600
3 0.7466383442 20.3170628486
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.969662266270618
@@ 3 2 -108.712925232067533
@@ 3 3 -108.619995038989614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7719 %
Double Excitation Contribution (+/-): 0.5715 % / 1.6566 %
||T1||/||T2|| : 6.6244
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 | | 0.974454 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.067714 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.051232 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.030512 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034124 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.050869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0115 %
Double Excitation Contribution (+/-): 0.3098 % / 0.6787 %
||T1||/||T2|| : 10.0081
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 | | 0.974427 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023350 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.021117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6402 %
Double Excitation Contribution (+/-): 0.7103 % / 1.6495 %
||T1||/||T2|| : 6.4325
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 | | -0.969652 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.036466 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038192 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.035137 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.036466 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049904 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030723
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7871175495 21.4185580575
2 0.7926299404 21.5685578449
3 1.2073967005 32.8549355120
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.579515833653858
@@ 4 2 -108.574003442728142
@@ 4 3 -108.159236682609858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1861 %
Double Excitation Contribution : 5.8139 %
||T1||/||T2|| : 4.0249
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 | | 0.684538 |
| 3 2 | 1 1 | 10 | | 0.684501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.072214 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.051216 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.061199 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.060915 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.072218 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.061203 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.060922 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.051221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194099
Printed all double excitations greater than 0.048224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7824 %
Double Excitation Contribution : 5.2176 %
||T1||/||T2|| : 4.2622
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 | | 0.686788 |
| 3 2 | 1 1 | 10 | | -0.686757 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.061801 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.051669 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.061802 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.055080 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.061806 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.061805 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.055080 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.051670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5731 %
Double Excitation Contribution : 11.4269 %
||T1||/||T2|| : 2.7841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.934671 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.182292 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.089154 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.078240 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.089160 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.078244 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | -0.094823 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | -0.094823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.188227
Printed all double excitations greater than 0.067607
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7773107163 21.1517005510
2 0.7927561500 21.5719921817
3 1.2031126829 32.7383614628
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.589322666867488
@@ 4 2 -108.573877233168901
@@ 4 3 -108.163520700221596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6201 %
Double Excitation Contribution (+/-): 0.2357 % / 1.1443 %
||T1||/||T2|| : 8.4539
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 | | 0.700450 |
| 3 2 | 1 1 | 10 | | 0.700441 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.030406 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.024991 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.027678 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.030407 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.024992 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.027678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3722 %
Double Excitation Contribution (+/-): 0.2453 % / 1.3825 %
||T1||/||T2|| : 7.7739
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 | | -0.699644 |
| 3 2 | 1 1 | 10 | | 0.699673 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.037154 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.025855 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.031300 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.037155 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.025857 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.031299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2831 %
Double Excitation Contribution (+/-): 0.5482 % / 4.1687 %
||T1||/||T2|| : 4.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.943759 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.092048 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.078624 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.092060 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.078627 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.046081 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.046081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043437
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3150063700 8.5717593629
2 0.4846574230 13.1881993484
3 0.6381911271 17.3660639595
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.051627013130513
@@ 5 2 -108.881975960104313
@@ 5 3 -108.728442256018525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5553 %
Double Excitation Contribution : 2.4447 %
||T1||/||T2|| : 6.3170
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 | | 0.691959 |
| 7 3 | 1 1 | 51 | | -0.691959 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.035064 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.035064 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.035542 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.035542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1037 %
Double Excitation Contribution : 2.8963 %
||T1||/||T2|| : 5.7902
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 | | -0.248324 |
| 5 1 | 2 3 | 30 | | 0.274028 |
| 6 2 | 1 1 | 43 | | 0.625390 |
| 7 3 | 1 1 | 51 | | 0.625390 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034472 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.034472 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.036376 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.036376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2361 %
Double Excitation Contribution : 5.7639 %
||T1||/||T2|| : 4.0434
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 | | 0.936500 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.058613 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.065538 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.101265 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.101265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.194151
Printed all double excitations greater than 0.048016
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089384619 5.6855047623
2 0.2518125476 6.8521679822
3 0.5877137361 15.9925042781
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.157694921264735
@@ 5 2 -109.114820835518245
@@ 5 3 -108.778919647054849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4607 %
Double Excitation Contribution (+/-): 0.1794 % / 0.3598 %
||T1||/||T2|| : 13.5805
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 | | 0.691487 |
| 7 3 | 1 1 | 51 | | 0.691487 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003511 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005694 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005780 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003287 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | -0.003097 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003167 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | -0.003097 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003167 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005694 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005780 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003287 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003511 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003505 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003505 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011112 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006196 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004079 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.002978 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004471 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.002985 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013170 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006114 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004093 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003804 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003863 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004526 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003069 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.002985 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003804 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003863 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004526 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003393 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.007662 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011112 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009344 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.002950 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.002978 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004703 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003315 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011525 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006196 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004459 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004079 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013170 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006114 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004093 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003069 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004471 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004103 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003543 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004103 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003543 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009352 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003535 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009352 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003535 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004705 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003960 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003213 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003258 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002997 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005000 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004705 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003322 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004061 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006758 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003751 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003208 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007362 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003846 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004595 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.004015 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009423 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008006 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003208 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003695 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009423 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009352 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003535 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009352 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003535 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003960 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003213 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003258 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002997 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005000 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004705 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004705 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009423 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003322 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004061 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006758 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003751 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008006 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009423 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003208 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003208 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007362 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003846 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004595 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004015 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003695 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.002985 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.002985 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007662 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011525 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004459 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009344 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.002950 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004703 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003393 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.002937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4290 %
Double Excitation Contribution (+/-): 0.1387 % / 0.4323 %
||T1||/||T2|| : 13.1960
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 | | -0.694412 |
| 7 3 | 1 1 | 51 | | 0.694412 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003169 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005601 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.006047 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | 0.003259 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003050 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003321 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | -0.003050 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003321 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005601 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006047 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003259 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003169 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003544 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003544 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008405 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013564 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004745 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011156 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003330 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005331 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004314 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003138 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013472 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.006295 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004114 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003632 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004074 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004696 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003197 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003807 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003985 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003138 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003632 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004074 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004696 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003807 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.010508 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008405 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011156 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003285 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003330 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005331 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003985 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007440 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013564 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004375 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004745 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013472 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006295 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004114 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003197 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004314 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003759 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003475 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003759 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003475 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003043 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009323 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003550 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.003662 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004133 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003327 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003296 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005004 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004365 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.003484 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.004075 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006981 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003858 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003828 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003142 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.004168 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003863 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008232 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003861 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005069 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004352 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009100 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003911 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003650 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.003662 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003043 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009323 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003550 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004133 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003327 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003296 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005004 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004365 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003911 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003484 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003863 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004075 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006981 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.004168 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003858 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003828 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009100 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003142 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008232 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003861 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005069 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004352 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003650 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004857 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004716 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.003673 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004663 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004834 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004857 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004716 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010508 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007440 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004375 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003285 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.003673 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004663 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.003023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2344 %
Double Excitation Contribution (+/-): 0.5975 % / 1.1680 %
||T1||/||T2|| : 7.4591
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 | | 0.937214 |
| 5 1 | 2 3 | 30 | | -0.241078 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048813 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048813 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.037109 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.037109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026575
*******************************************************************************
--------------------------
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 0.2784406070 7.5767543378
2 0.6698459719 18.2274361025
3 0.8484500185 23.0874994364
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.088192776099859
@@ 6 2 -108.696787411252274
@@ 6 3 -108.518183364637054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2257
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 | | 0.962033 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064521 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122284 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.100156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8855 %
Double Excitation Contribution : 3.1145 %
||T1||/||T2|| : 5.5775
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 | | 0.941979 |
| 5 2 | 2 1 | 26 | | -0.201740 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.040879 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.047898 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.039028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3043 %
Double Excitation Contribution : 4.6957 %
||T1||/||T2|| : 4.5051
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 | | 0.227339 |
| 5 2 | 2 1 | 26 | | 0.907953 |
| 5 2 | 3 1 | 27 | | 0.238636 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.047429 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.084555 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.071792 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.045838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043339
*******************************************************************************
--------------------------
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 0.2373662831 6.4590651272
2 0.6315450219 17.1852142380
3 0.8184908000 22.2722676312
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.129267100068873
@@ 6 2 -108.735088361195352
@@ 6 3 -108.548142583138585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6103 %
Double Excitation Contribution (+/-): 0.4261 % / 0.9636 %
||T1||/||T2|| : 8.4235
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 | | 0.980447 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.037585 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048947 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.037465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2102 %
Double Excitation Contribution (+/-): 0.2047 % / 0.5851 %
||T1||/||T2|| : 11.2077
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 | | 0.903339 |
| 5 2 | 2 1 | 26 | | -0.295459 |
| 5 2 | 3 1 | 27 | | -0.249833 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.018241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3971 %
Double Excitation Contribution (+/-): 0.4435 % / 1.1593 %
||T1||/||T2|| : 7.8351
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 | | 0.342633 |
| 5 2 | 2 1 | 26 | | 0.770286 |
| 5 2 | 3 1 | 27 | | 0.208148 |
| 6 1 | 1 2 | 9 | | 0.345240 |
| 6 1 | 2 3 | 18 | | 0.312511 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030354 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.027802 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.027435 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.032589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025321
*******************************************************************************
--------------------------
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 0.2784406070 7.5767543378
2 0.6698459719 18.2274361025
3 0.8484500185 23.0874994364
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.088192776099859
@@ 7 2 -108.696787411252259
@@ 7 3 -108.518183364637039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2257
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 | | 0.962033 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064521 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.100156 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8855 %
Double Excitation Contribution : 3.1145 %
||T1||/||T2|| : 5.5775
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 | | 0.941979 |
| 5 3 | 2 1 | 29 | | -0.201740 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.040879 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.039028 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.047898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3043 %
Double Excitation Contribution : 4.6957 %
||T1||/||T2|| : 4.5051
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 | | 0.227339 |
| 5 3 | 2 1 | 29 | | 0.907953 |
| 5 3 | 3 1 | 30 | | 0.238636 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.047429 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.071792 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.045838 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.084555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043339
*******************************************************************************
--------------------------
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 0.2373662831 6.4590651272
2 0.6315450219 17.1852142380
3 0.8184908000 22.2722676312
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.129267100068873
@@ 7 2 -108.735088361195352
@@ 7 3 -108.548142583138571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6103 %
Double Excitation Contribution (+/-): 0.4261 % / 0.9636 %
||T1||/||T2|| : 8.4235
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 | | 0.980447 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.037465 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048947 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.037585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2102 %
Double Excitation Contribution (+/-): 0.2047 % / 0.5851 %
||T1||/||T2|| : 11.2077
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 | | 0.903339 |
| 5 3 | 2 1 | 29 | | -0.295459 |
| 5 3 | 3 1 | 30 | | -0.249833 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.018241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3971 %
Double Excitation Contribution (+/-): 0.4435 % / 1.1593 %
||T1||/||T2|| : 7.8351
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 | | 0.342633 |
| 5 3 | 2 1 | 29 | | 0.770286 |
| 5 3 | 3 1 | 30 | | 0.208148 |
| 7 1 | 1 2 | 9 | | 0.345240 |
| 7 1 | 2 3 | 18 | | 0.312511 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030354 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.032589 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.027802 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.027435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025321
*******************************************************************************
--------------------------
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. 11
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2910088442 7.9187534683
2 0.3150062982 8.5717574083
3 0.9239252359 25.1412845750
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.075624538931407
@@ 8 2 -109.051627084961282
@@ 8 3 -108.442708147254862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9629 %
Double Excitation Contribution : 2.0371 %
||T1||/||T2|| : 6.9347
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 | | 0.691840 |
| 7 2 | 1 1 | 10 | | -0.691833 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006346 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007088 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006346 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007089 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.011174 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.012295 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | 853 | 0.006467 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.011174 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.012295 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | 860 | -0.006467 |
| 5 3 1 2 | 12 2 3 1 | 40 11 | 880 | 0.006002 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006759 |
| 5 3 1 2 | 14 3 1 1 | 14 12 | 938 | 0.005842 |
| 5 3 1 2 | 7 3 2 1 | 21 12 | 945 | -0.005842 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011620 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.007296 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | -0.006492 |
| 6 3 2 2 | 5 2 1 1 | 47 11 | 887 | -0.006002 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006759 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.009547 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.023455 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.019832 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | -0.008567 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.007375 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.019947 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.024205 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.009649 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.007375 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.009810 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012365 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006519 |
| 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | 0.006305 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.009548 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.019946 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.024204 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.009648 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.007375 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.023456 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.019833 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | 0.008567 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.007375 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.009809 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011620 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.007295 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | 0.006492 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012365 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006520 |
| 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | -0.006305 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.007607 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007083 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.007607 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007083 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.019695 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007256 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.019696 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007257 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008656 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.005804 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.006715 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.006203 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.010357 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.009662 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.009662 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007720 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007720 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006000 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.008463 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.008463 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.006442 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019513 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006000 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.006442 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.007515 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.019513 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.019695 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007257 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.019695 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007257 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.009662 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008656 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.005804 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.006715 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.006203 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.010357 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.009662 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006000 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.008463 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006000 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007720 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007720 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.008463 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019514 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.019514 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.006442 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.006442 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.007515 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.009547 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.006934 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.007375 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009761 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013568 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009017 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.005907 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009810 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.014313 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011306 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007375 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.007516 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.006934 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.009547 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.007375 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011306 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007375 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009017 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.014313 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013568 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.005907 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009810 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.007516 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.005709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution : 2.4446 %
||T1||/||T2|| : 6.3171
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 | | 0.691958 |
| 7 2 | 1 1 | 10 | | 0.691961 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.035540 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.035540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5256 %
Double Excitation Contribution : 5.4744 %
||T1||/||T2|| : 4.1553
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 | | 0.680389 |
| 7 2 | 2 1 | 11 | | 0.680461 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.062464 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.074165 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.074173 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.062457 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.052821 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.052814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194449
Printed all double excitations greater than 0.046795
*******************************************************************************
--------------------------
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. 11
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518122903 6.8521609803
2 0.2888866915 7.8610067549
3 0.9159098466 24.9231747377
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.114821092834418
@@ 8 2 -109.077746691665340
@@ 8 3 -108.450723536533118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4290 %
Double Excitation Contribution (+/-): 0.1387 % / 0.4323 %
||T1||/||T2|| : 13.1961
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 | | 0.694412 |
| 7 2 | 1 1 | 10 | | 0.694414 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003169 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003543 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003169 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003544 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005602 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006047 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003260 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005601 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006047 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003260 |
| 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | -0.003050 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.003321 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006010 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003464 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003237 |
| 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | -0.003050 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.003321 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003139 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009944 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009116 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004249 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011933 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010742 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004611 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004423 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003064 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003138 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010508 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011934 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007439 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010742 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004375 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004611 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009944 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009116 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004250 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006011 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003285 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003464 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003237 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004423 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003064 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003759 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003475 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003759 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003475 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009323 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003550 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003043 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003662 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004133 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003327 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003296 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005004 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004365 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.003484 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003863 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008232 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004075 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006981 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003857 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003911 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004167 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003860 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005068 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.004351 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004663 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003828 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003142 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003650 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009100 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003043 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003662 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009323 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003550 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004365 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004132 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003327 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003296 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005004 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.003484 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004075 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006981 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004167 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003857 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003863 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003828 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003911 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004663 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009100 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003142 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008231 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003861 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005069 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.004351 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003650 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004857 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004715 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003376 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003673 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004073 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004696 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004954 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004314 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004379 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004834 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006922 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003893 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003632 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010507 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007439 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003376 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004375 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004857 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004715 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003673 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004379 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003893 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004314 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006922 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003285 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004955 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004834 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003632 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004073 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.003023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2452 %
Double Excitation Contribution (+/-): 0.1697 % / 0.5851 %
||T1||/||T2|| : 11.4668
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 | | -0.696244 |
| 7 2 | 1 1 | 10 | | 0.696271 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.017706 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.017706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5647 %
Double Excitation Contribution (+/-): 0.2807 % / 1.1547 %
||T1||/||T2|| : 8.2867
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 | | 0.691230 |
| 7 2 | 2 1 | 11 | | 0.691276 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.026327 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.032119 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.032121 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.026326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023961
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 : -109.3666333831404671
Iter. 1: Coupled cluster CCSD energy : -109.3029730206839503
Iter. 2: Coupled cluster CCSD energy : -109.3241292187475580
Iter. 3: Coupled cluster CCSD energy : -109.3277414030462467
Iter. 4: Coupled cluster CCSD energy : -109.3296399838242792
Iter. 5: Coupled cluster CCSD energy : -109.3299772997630015
Iter. 6: Coupled cluster CCSD energy : -109.3300373185127512
Iter. 7: Coupled cluster CCSD energy : -109.3300531813159751
Iter. 8: Coupled cluster CCSD energy : -109.3300553840759619
Iter. 9: Coupled cluster CCSD energy : -109.3300552098524747
Iter. 10: Coupled cluster CCSD energy : -109.3300553172041845
Iter. 11: Coupled cluster CCSD energy : -109.3300552880857310
Iter. 12: Coupled cluster CCSD energy : -109.3300553205243517
Iter. 13: Coupled cluster CCSD energy : -109.3300553135491526
CCSD energy converged to within 0.10D-07 is -109.330055313549
Final 2-norm of the CC vector function: 7.84534648D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3666333831
Total CCSD energy: -109.3300553135
+--------------------------------------------+
! 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 0.5359906325 14.5850470344
2 0.6548424941 17.8191707028
3 0.7037658307 19.1504424141
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.794064681030875
@@ 1 2 -108.675212819490682
@@ 1 3 -108.626289482807806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7851 %
Double Excitation Contribution : 98.2149 %
||T1||/||T2|| : 0.1348
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 | | -0.033667 |
| 2 2 | 1 1 | 40 | | 0.078527 |
| 2 2 | 2 1 | 41 | | -0.028058 |
| 3 3 | 1 1 | 47 | | 0.078527 |
| 3 3 | 2 1 | 48 | | -0.028058 |
| 5 5 | 1 2 | 68 | | -0.041686 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375488 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375488 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.760693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.026722
Printed all double excitations greater than 0.198207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9620 %
Double Excitation Contribution : 9.0380 %
||T1||/||T2|| : 3.1724
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 | | 0.942353 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.092777 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.092777 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.091508 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.091508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0337 %
Double Excitation Contribution : 92.9663 %
||T1||/||T2|| : 0.2751
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 | | -0.101647 |
| 1 1 | 2 3 | 28 | | 0.100868 |
| 2 2 | 1 1 | 40 | | -0.137777 |
| 3 3 | 1 1 | 47 | | -0.137777 |
| 5 5 | 1 2 | 68 | | 0.095993 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.275943 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.238723 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.275943 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.529637 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.268664 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.529637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.053042
Printed all double excitations greater than 0.192838
--------------------------
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 0.6196797880 16.8623447979
2 0.7099851505 19.3196787124
3 0.7420482003 20.1921586803
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.710375525566377
@@ 1 2 -108.620070163093771
@@ 1 3 -108.588007113263998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3788 %
Double Excitation Contribution (+/-): 0.3413 % / 1.2799 %
||T1||/||T2|| : 7.7900
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 | | 0.965978 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.026080 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045370 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9100 %
Double Excitation Contribution (+/-): 12.3973 % / 1.6927 %
||T1||/||T2|| : 2.4693
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 | | -0.588860 |
| 3 3 | 1 1 | 47 | | -0.588860 |
| 5 5 | 1 2 | 68 | | -0.300390 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.338329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.185375
Printed all double excitations greater than 0.075073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9585 %
Double Excitation Contribution (+/-): 4.7493 % / 2.2921 %
||T1||/||T2|| : 3.6334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.549479 |
| 5 5 | 1 2 | 68 | | -0.744817 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.201852 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.059891 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.059891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.192830
Printed all double excitations greater than 0.053072
*******************************************************************************
--------------------------
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 0.4618419758 12.5673594470
2 0.6564479134 17.8628563843
3 0.6616350760 18.0040062590
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.868213337777149
@@ 2 2 -108.673607400189425
@@ 2 3 -108.668420237580591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2191 %
Double Excitation Contribution : 24.7809 %
||T1||/||T2|| : 1.7422
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 | | 0.854089 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.362497 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.163287 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.099944 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.194766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.173458
Printed all double excitations greater than 0.099561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2123 %
Double Excitation Contribution : 44.7877 %
||T1||/||T2|| : 1.1103
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 | | 0.662781 |
| 6 5 | 1 2 | 46 | | -0.308194 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.413521 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.452722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.148610
Printed all double excitations greater than 0.133847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0330 %
Double Excitation Contribution : 22.9670 %
||T1||/||T2|| : 1.8314
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 | | 0.856861 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.174732 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.207156 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.319687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.175537
Printed all double excitations greater than 0.095848
*******************************************************************************
--------------------------
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 0.3891703622 10.5898642494
2 0.5733196932 15.6008224458
3 0.6340855185 17.2543446656
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.940884951334141
@@ 2 2 -108.756735620385726
@@ 2 3 -108.695969795058701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2198 %
Double Excitation Contribution (+/-): 0.2068 % / 2.5734 %
||T1||/||T2|| : 5.9134
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 | | 0.970139 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.034693 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047561 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.094853 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034387 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.056315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1077 %
Double Excitation Contribution (+/-): 14.3733 % / 79.5191 %
||T1||/||T2|| : 0.2550
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 | | -0.106043 |
| 2 1 | 1 3 | 15 | | 0.199725 |
| 2 1 | 2 3 | 16 | | -0.053314 |
| 6 5 | 1 2 | 46 | | 0.049717 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583066 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.363980 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.625239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.049427
Printed all double excitations greater than 0.193796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3730 %
Double Excitation Contribution (+/-): 1.4387 % / 3.1884 %
||T1||/||T2|| : 4.5401
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 | | 0.964474 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.106474 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.114465 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.079145 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
*******************************************************************************
--------------------------
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 0.4618419758 12.5673594470
2 0.6564479134 17.8628563843
3 0.6616350760 18.0040062590
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.868213337777149
@@ 3 2 -108.673607400189425
@@ 3 3 -108.668420237580591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2191 %
Double Excitation Contribution : 24.7809 %
||T1||/||T2|| : 1.7422
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 | | 0.854089 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.099944 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.163287 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.362497 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.194766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.173458
Printed all double excitations greater than 0.099561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2123 %
Double Excitation Contribution : 44.7877 %
||T1||/||T2|| : 1.1103
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 | | 0.662781 |
| 7 5 | 1 2 | 46 | | -0.308194 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.413521 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.452722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.148610
Printed all double excitations greater than 0.133847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0330 %
Double Excitation Contribution : 22.9670 %
||T1||/||T2|| : 1.8314
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 | | 0.856861 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.174732 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.319687 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.207156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.175537
Printed all double excitations greater than 0.095848
*******************************************************************************
--------------------------
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 0.3891703622 10.5898642494
2 0.5733196932 15.6008224458
3 0.6340855185 17.2543446656
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.940884951334141
@@ 3 2 -108.756735620385726
@@ 3 3 -108.695969795058701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2198 %
Double Excitation Contribution (+/-): 0.2068 % / 2.5734 %
||T1||/||T2|| : 5.9134
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 | | 0.970139 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.094853 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047561 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.034693 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034387 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.056315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1077 %
Double Excitation Contribution (+/-): 14.3733 % / 79.5191 %
||T1||/||T2|| : 0.2550
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 | | -0.106043 |
| 3 1 | 1 3 | 15 | | 0.199725 |
| 3 1 | 2 3 | 16 | | -0.053314 |
| 7 5 | 1 2 | 46 | | 0.049717 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583066 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.363980 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.625239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.049427
Printed all double excitations greater than 0.193796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3730 %
Double Excitation Contribution (+/-): 1.4387 % / 3.1884 %
||T1||/||T2|| : 4.5401
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 | | 0.964474 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.114465 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.106474 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047213 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.079145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
*******************************************************************************
--------------------------
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 0.5991845055 16.3046397912
2 0.6732413719 18.3198296382
3 0.6818237773 18.5533687665
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.730870808070634
@@ 4 2 -108.656813941599978
@@ 4 3 -108.648231536291220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0212 %
Double Excitation Contribution : 99.9788 %
||T1||/||T2|| : 0.0146
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 | | 0.010288 |
| 3 2 | 5 1 | 14 | | -0.010288 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486802 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486799 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486798 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.002910
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9600 %
Double Excitation Contribution : 80.0400 %
||T1||/||T2|| : 0.4994
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 | | -0.307766 |
| 3 2 | 1 1 | 10 | | -0.307766 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.260237 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.530370 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.222262 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.530370 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.222262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.089353
Printed all double excitations greater than 0.178930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3112 %
Double Excitation Contribution : 98.6888 %
||T1||/||T2|| : 0.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.078289 |
| 3 2 | 1 1 | 10 | | -0.078289 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.318800 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.592562 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.318800 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.592562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.022901
Printed all double excitations greater than 0.198685
*******************************************************************************
--------------------------
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 0.5351210587 14.5613847283
2 0.5934373461 16.1482516306
3 0.6669501500 18.1486367816
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.794934254807657
@@ 4 2 -108.736617967400065
@@ 4 3 -108.663105163510423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6565 %
Double Excitation Contribution (+/-): 0.0817 % / 99.2618 %
||T1||/||T2|| : 0.0813
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 | | -0.054414 |
| 3 2 | 1 1 | 10 | | -0.054414 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492183 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.472462 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492183 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.472462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.016205
Printed all double excitations greater than 0.199342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1300 %
Double Excitation Contribution (+/-): 0.2078 % / 96.6622 %
||T1||/||T2|| : 0.1798
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 | | 0.120978 |
| 3 2 | 1 1 | 10 | | -0.120978 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.503496 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.449096 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.503496 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.449096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.035384
Printed all double excitations greater than 0.196845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0210 %
Double Excitation Contribution (+/-): 0.7731 % / 97.2060 %
||T1||/||T2|| : 0.1436
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 | | 0.096908 |
| 3 2 | 1 1 | 10 | | -0.096908 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.261026 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.906365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.028432
Printed all double excitations greater than 0.197969
*******************************************************************************
--------------------------
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 0.2868489455 7.8055568665
2 0.4821382257 13.1196485016
3 0.6492844580 17.6679288492
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.043206368039918
@@ 5 2 -108.847917087858505
@@ 5 3 -108.680770855510971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1196 %
Double Excitation Contribution : 3.8804 %
||T1||/||T2|| : 4.9770
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 | | 0.686098 |
| 7 3 | 1 1 | 51 | | -0.686098 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.040258 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.046518 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.040258 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.046518 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052692 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048894 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.052692 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.048894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4352 %
Double Excitation Contribution : 3.5648 %
||T1||/||T2|| : 5.2012
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 | | -0.256918 |
| 5 1 | 2 3 | 30 | | 0.300777 |
| 6 2 | 1 1 | 43 | | 0.611487 |
| 7 3 | 1 1 | 51 | | 0.611487 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050157 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9676 %
Double Excitation Contribution : 6.0324 %
||T1||/||T2|| : 3.9468
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 | | 0.921066 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.056028 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.060305 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.058247 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080676 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.193874
Printed all double excitations greater than 0.049122
*******************************************************************************
--------------------------
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 0.1719243474 4.6782994734
2 0.2232844490 6.0758789289
3 0.5862487431 15.9526397919
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.158130966102505
@@ 5 2 -109.106770864584760
@@ 5 3 -108.743806570420517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4184 %
Double Excitation Contribution (+/-): 0.1617 % / 0.4199 %
||T1||/||T2|| : 13.0749
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 | | 0.690948 |
| 7 3 | 1 1 | 51 | | 0.690948 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003810 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005302 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005685 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003080 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003091 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003091 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005302 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005685 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003080 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003810 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003602 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003602 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006464 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003452 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005149 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003133 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003522 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009054 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004554 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004116 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004925 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003133 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003452 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004554 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003522 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004116 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004925 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003146 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006884 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006464 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008804 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004178 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010938 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003908 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009054 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005149 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004048 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003625 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004048 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003625 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003559 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011107 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003326 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003837 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011107 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003837 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006455 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003467 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004679 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003346 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003288 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004263 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003513 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003503 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005882 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003094 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004598 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006455 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003353 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003107 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003119 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006298 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003390 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003213 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003404 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011628 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004129 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003658 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005599 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.005663 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011563 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003213 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007897 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003404 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003562 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004707 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011563 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011107 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003837 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003559 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011107 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003326 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003837 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003467 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004679 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003346 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003288 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004263 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003513 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003503 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005882 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006455 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003094 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004598 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006455 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003353 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003213 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011563 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003107 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003119 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006298 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003390 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003213 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007897 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011563 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003404 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003404 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011628 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004129 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003658 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005599 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.005663 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003562 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004707 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003133 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003133 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006884 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010938 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003908 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008804 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004178 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5503 %
||T1||/||T2|| : 12.4063
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 | | -0.693780 |
| 7 3 | 1 1 | 51 | | 0.693780 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003584 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005286 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005713 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005286 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005713 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003584 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003881 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003881 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011893 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.015290 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.005352 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003977 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012180 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003457 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005133 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004932 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.008535 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004474 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004128 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004937 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003463 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003719 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003568 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003977 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004474 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004128 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004937 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003719 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004010 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011893 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012180 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003457 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005133 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003463 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003568 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003926 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.015290 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005352 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008535 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004932 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003699 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003408 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003699 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003408 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003580 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011353 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003355 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003909 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.003915 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.003269 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004456 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003484 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003538 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004274 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003622 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003531 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005798 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003445 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004541 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006150 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003390 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006168 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003300 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003871 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003346 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005024 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004534 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012094 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004183 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003556 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005855 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005896 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011414 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003440 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004113 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003310 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004653 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.003915 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003580 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011353 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003355 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003909 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003269 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004456 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003484 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003538 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004274 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003622 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003531 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005798 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003445 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004541 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006150 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003390 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003440 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004113 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004534 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006168 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005024 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003300 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003871 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011414 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003346 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012094 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004183 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003556 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005855 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.005896 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003310 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004653 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005017 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006297 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003366 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005897 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004884 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004668 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006939 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003261 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005017 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006297 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003366 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004010 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005897 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003926 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003261 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004884 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004668 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1482 %
Double Excitation Contribution (+/-): 0.2812 % / 1.5706 %
||T1||/||T2|| : 7.2801
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 | | 0.913768 |
| 5 1 | 2 3 | 30 | | -0.294478 |
| 5 1 | 3 3 | 31 | | -0.220353 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.040778 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.040778 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.038439 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.038439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027216
*******************************************************************************
--------------------------
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 0.2731637830 7.4331646517
2 0.6446572955 17.5420173504
3 0.7723819789 21.0175827834
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.056891530540412
@@ 6 2 -108.685398018091632
@@ 6 3 -108.557673334697284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2057 %
Double Excitation Contribution : 5.7943 %
||T1||/||T2|| : 4.0322
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 | | 0.959009 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056649 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.139947 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085719 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3958 %
Double Excitation Contribution : 5.6042 %
||T1||/||T2|| : 4.1041
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 | | 0.914175 |
| 5 2 | 2 1 | 26 | | -0.228726 |
| 5 2 | 3 1 | 27 | | -0.195483 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.099875 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058495 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.065226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5443 %
Double Excitation Contribution : 51.4557 %
||T1||/||T2|| : 0.9713
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 | | 0.170870 |
| 6 1 | 1 2 | 9 | | -0.633384 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.519563 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.177911 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.383855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.139347
Printed all double excitations greater than 0.143465
*******************************************************************************
--------------------------
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 0.2272558465 6.1839461532
2 0.6061077346 16.4930304388
3 0.7508809135 20.4325090344
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.102799467044107
@@ 6 2 -108.723947578950529
@@ 6 3 -108.579174400003382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7076 %
Double Excitation Contribution (+/-): 0.2329 % / 1.0594 %
||T1||/||T2|| : 8.7394
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 | | 0.979633 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032161 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050373 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7809 %
Double Excitation Contribution (+/-): 0.1668 % / 1.0524 %
||T1||/||T2|| : 9.0014
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 | | 0.887213 |
| 5 2 | 2 1 | 26 | | -0.324190 |
| 5 2 | 3 1 | 27 | | -0.264910 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040218 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3945 %
Double Excitation Contribution (+/-): 6.7859 % / 47.8196 %
||T1||/||T2|| : 0.9118
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 | | -0.181867 |
| 6 1 | 1 2 | 9 | | 0.614112 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.373966 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.245835 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.522276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.134751
Printed all double excitations greater than 0.147791
*******************************************************************************
--------------------------
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 0.2731637830 7.4331646517
2 0.6446572955 17.5420173504
3 0.7723819789 21.0175827834
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.056891530540412
@@ 7 2 -108.685398018091632
@@ 7 3 -108.557673334697299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2057 %
Double Excitation Contribution : 5.7943 %
||T1||/||T2|| : 4.0322
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 | | 0.959009 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056649 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085719 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.139947 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3958 %
Double Excitation Contribution : 5.6042 %
||T1||/||T2|| : 4.1041
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 | | 0.914175 |
| 5 3 | 2 1 | 29 | | -0.228726 |
| 5 3 | 3 1 | 30 | | -0.195483 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.099875 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058495 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.065226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5443 %
Double Excitation Contribution : 51.4557 %
||T1||/||T2|| : 0.9713
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 | | 0.170870 |
| 7 1 | 1 2 | 9 | | -0.633384 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.177911 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.519563 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.383855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.139347
Printed all double excitations greater than 0.143465
*******************************************************************************
--------------------------
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 0.2272558465 6.1839461532
2 0.6061077346 16.4930304388
3 0.7508809135 20.4325090344
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.102799467044107
@@ 7 2 -108.723947578950529
@@ 7 3 -108.579174400003396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7076 %
Double Excitation Contribution (+/-): 0.2329 % / 1.0594 %
||T1||/||T2|| : 8.7394
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 | | 0.979633 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026557 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050373 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7809 %
Double Excitation Contribution (+/-): 0.1668 % / 1.0524 %
||T1||/||T2|| : 9.0014
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 | | 0.887213 |
| 5 3 | 2 1 | 29 | | -0.324190 |
| 5 3 | 3 1 | 30 | | -0.264910 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040218 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3945 %
Double Excitation Contribution (+/-): 6.7859 % / 47.8196 %
||T1||/||T2|| : 0.9118
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 | | -0.181867 |
| 7 1 | 1 2 | 9 | | 0.614112 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.245835 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.373966 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.522276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.134751
Printed all double excitations greater than 0.147791
*******************************************************************************
--------------------------
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 0.2673126469 7.2739471399
2 0.2868489381 7.8055566652
3 0.8909131298 24.2429794729
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.062742666616842
@@ 8 2 -109.043206375435318
@@ 8 3 -108.439142183741509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3142 %
Double Excitation Contribution : 2.6858 %
||T1||/||T2|| : 6.0194
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 | | 0.689076 |
| 7 2 | 1 1 | 10 | | -0.689076 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006593 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007199 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006593 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007199 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009809 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010954 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009809 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010954 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012487 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012500 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.006942 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.026531 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.017895 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | -0.007405 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009431 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.020584 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.024297 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.009128 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009431 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014032 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014548 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012500 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.006942 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.020584 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.024297 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.009128 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009431 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.026530 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.017895 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | 0.007405 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009431 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014032 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012487 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014548 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.007009 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.006563 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.007009 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.006563 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022320 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007618 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022320 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007618 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006821 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008310 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007019 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008729 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007006 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007387 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011368 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.012591 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.012591 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009149 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009149 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006594 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010245 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010245 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.006862 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023395 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006594 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.006862 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006708 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.009860 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.023395 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022320 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007618 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022320 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007618 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.012591 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006821 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008310 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007019 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008729 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007006 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007387 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011368 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.012591 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006594 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010245 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006594 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009149 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009149 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010245 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023395 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.023395 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.006862 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.006862 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006708 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.009860 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012500 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.012513 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.014657 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009431 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009795 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.006942 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016140 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009918 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006566 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.007532 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014032 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018200 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.021059 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009431 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.008864 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.006942 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.012513 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.014657 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012500 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009431 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006566 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.021059 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009431 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009918 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018200 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016140 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.007532 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014032 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.008864 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.006555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution : 3.8803 %
||T1||/||T2|| : 4.9770
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 | | 0.686098 |
| 7 2 | 1 1 | 10 | | 0.686098 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052693 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.048894 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052693 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.048894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2427 %
Double Excitation Contribution : 13.7573 %
||T1||/||T2|| : 2.5038
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 | | 0.648563 |
| 7 2 | 2 1 | 11 | | 0.648610 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.081166 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.107168 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.107173 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.081160 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.075971 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.075975 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.113474 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.098451 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.113469 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.098446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.185734
Printed all double excitations greater than 0.074182
*******************************************************************************
--------------------------
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 0.2232842881 6.0758745502
2 0.2587219075 7.0401812273
3 0.7957430283 21.6532692761
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.106771025498816
@@ 8 2 -109.071333406093771
@@ 8 3 -108.534312285227585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5503 %
||T1||/||T2|| : 12.4061
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 | | 0.693779 |
| 7 2 | 1 1 | 10 | | 0.693779 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003585 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003881 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003585 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003881 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005286 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005713 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005286 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005713 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006809 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007794 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007677 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012637 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009651 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003871 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003900 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004009 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012637 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003925 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009651 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003871 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007794 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007677 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006809 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003900 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003699 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003408 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003699 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003408 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011354 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003909 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003580 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003915 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003355 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003269 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004454 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003484 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003538 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004275 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003622 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003531 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005798 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006149 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003448 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004541 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003390 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004534 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012093 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004183 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006168 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003300 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003440 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004113 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005024 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003557 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005854 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005896 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004668 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003871 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003346 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003310 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004653 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011414 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003580 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003915 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003355 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011354 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003909 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006149 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003269 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004454 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003484 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003538 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004275 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003622 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003531 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005798 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003448 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004541 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003390 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006168 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005024 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003300 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003440 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004534 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003871 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004113 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004668 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011414 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003346 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012093 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004183 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003557 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005854 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.005896 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003310 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004653 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005017 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006298 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005148 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006239 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004883 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004128 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004938 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003367 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005020 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004933 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003977 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006939 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008631 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007016 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004475 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003367 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004009 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005148 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003925 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006239 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005017 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006298 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004883 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007016 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004933 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008631 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005020 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003977 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006939 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004475 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004128 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9632 %
Double Excitation Contribution (+/-): 0.1157 % / 0.9210 %
||T1||/||T2|| : 9.7701
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 | | -0.694654 |
| 7 2 | 1 1 | 10 | | 0.694654 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.026386 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.024591 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.026386 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.024591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3476 %
Double Excitation Contribution (+/-): 0.5806 % / 96.0718 %
||T1||/||T2|| : 0.1861
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 | | 0.093537 |
| 8 1 | 1 3 | 7 | | -0.145909 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.675668 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.675669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.036593
Printed all double excitations greater than 0.196624
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 : -109.3300553135491526
Iter. 1: Coupled cluster CC3 energy : -109.3628521956902517
Iter. 2: Coupled cluster CC3 energy : -109.3576140262955931
Iter. 3: Coupled cluster CC3 energy : -109.3587209218070342
Iter. 4: Coupled cluster CC3 energy : -109.3588795450956610
Iter. 5: Coupled cluster CC3 energy : -109.3589226586946950
Iter. 6: Coupled cluster CC3 energy : -109.3589488043977838
Iter. 7: Coupled cluster CC3 energy : -109.3589572249237136
Iter. 8: Coupled cluster CC3 energy : -109.3589584996944666
Iter. 9: Coupled cluster CC3 energy : -109.3589588425731733
Iter. 10: Coupled cluster CC3 energy : -109.3589588837348572
Iter. 11: Coupled cluster CC3 energy : -109.3589589593506162
Iter. 12: Coupled cluster CC3 energy : -109.3589589615057065
CC3 energy converged to within 0.10D-07 is -109.358958961506
Final 2-norm of the CC vector function: 1.42933604D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3300553135
Total CC3 energy: -109.3589589615
+--------------------------------------------+
! 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= 0.703766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4456760611 12.1274625331
2 0.5865403300 15.9605742753
3 0.6170501174 16.7907878218
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.913282900358524
@@ 1 2 -108.772418631467829
@@ 1 3 -108.741908844090830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0229 %
Double Excitation Contribution : 98.9771 %
||T1||/||T2|| : 0.1017
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 | | -0.031650 |
| 2 2 | 1 1 | 40 | | 0.059361 |
| 2 2 | 2 1 | 41 | | -0.022984 |
| 3 3 | 1 1 | 47 | | 0.059361 |
| 3 3 | 2 1 | 48 | | -0.022984 |
| 5 5 | 1 2 | 68 | | -0.025208 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367386 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367386 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.020228
Printed all double excitations greater than 0.198974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4464 %
Double Excitation Contribution : 94.5536 %
||T1||/||T2|| : 0.2400
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 | | 0.218614 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.531097 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.531097 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.306684 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.306684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8944
Printed all single excitations greater than 0.046675
Printed all double excitations greater than 0.194477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1002 %
Double Excitation Contribution : 97.8998 %
||T1||/||T2|| : 0.1465
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 | | -0.096654 |
| 2 2 | 1 1 | 40 | | -0.055453 |
| 3 3 | 1 1 | 47 | | -0.055453 |
| 5 5 | 1 2 | 68 | | 0.064919 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.255799 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.253897 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.255799 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.270565 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.270565 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.482390 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.199285 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.482390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.028984
Printed all double excitations greater than 0.197889
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= 0.617050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448273 12.198137
2 0.590388 16.065268
3 0.619642 16.861327
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= 0.619642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448201 12.196157
2 0.590280 16.062326
3 0.619570 16.859366
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.739388652621756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0348 %
Double Excitation Contribution : 98.9652 %
||T1||/||T2|| : 0.1023
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 | | -0.031378 |
| 2 2 | 1 1 | 40 | | 0.059764 |
| 2 2 | 2 1 | 41 | | -0.023110 |
| 3 3 | 1 1 | 47 | | 0.059764 |
| 3 3 | 2 1 | 48 | | -0.023110 |
| 5 5 | 1 2 | 68 | | -0.025572 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367467 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367467 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.020345
Printed all double excitations greater than 0.198963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1570 %
Double Excitation Contribution : 93.8430 %
||T1||/||T2|| : 0.2561
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 | | 0.233204 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.528041 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.528041 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.305461 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.305461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8937
Printed all single excitations greater than 0.049627
Printed all double excitations greater than 0.193745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2933 %
Double Excitation Contribution : 97.7067 %
||T1||/||T2|| : 0.1532
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 | | -0.104814 |
| 2 2 | 1 1 | 40 | | -0.056101 |
| 3 3 | 1 1 | 47 | | -0.056101 |
| 5 5 | 1 2 | 68 | | 0.065864 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.256581 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.253415 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.256581 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.267016 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.267016 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.483345 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.200114 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.483345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.030287
Printed all double excitations greater than 0.197693
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= 0.590280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449045 12.219135
2 0.591512 16.095854
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= 0.591512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449011 12.218220
2 0.591465 16.094578
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.767494102888961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0383 %
Double Excitation Contribution : 98.9617 %
||T1||/||T2|| : 0.1024
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 | | -0.031308 |
| 2 2 | 1 1 | 40 | | 0.059879 |
| 2 2 | 2 1 | 41 | | -0.023149 |
| 3 3 | 1 1 | 47 | | 0.059879 |
| 3 3 | 2 1 | 48 | | -0.023149 |
| 5 5 | 1 2 | 68 | | -0.025684 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367483 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367483 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.020380
Printed all double excitations greater than 0.198959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4017 %
Double Excitation Contribution : 93.5983 %
||T1||/||T2|| : 0.2615
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 | | 0.238017 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.527107 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.527107 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.304897 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.304897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8935
Printed all single excitations greater than 0.050603
Printed all double excitations greater than 0.193492
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452906 12.324207
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452809 12.321557
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.906150056066764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0585 %
Double Excitation Contribution : 98.9415 %
||T1||/||T2|| : 0.1034
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 | | -0.030966 |
| 2 2 | 1 1 | 40 | | 0.060532 |
| 2 2 | 2 1 | 41 | | -0.023345 |
| 3 3 | 1 1 | 47 | | 0.060532 |
| 3 3 | 2 1 | 48 | | -0.023345 |
| 5 5 | 1 2 | 68 | | -0.026271 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367686 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367686 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.020577
Printed all double excitations greater than 0.198939
--------------------------
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= 0.742048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112913520 16.6340838442
2 0.6195786025 16.8595914007
3 0.7211527479 19.6235644964
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.747667609480644
@@ 1 2 -108.739380359014504
@@ 1 3 -108.637806213635983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7811 %
Double Excitation Contribution (+/-): 0.5590 % / 1.6599 %
||T1||/||T2|| : 6.6384
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 | | 0.960879 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.034698 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050233 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7982 %
Double Excitation Contribution (+/-): 81.1938 % / 6.0080 %
||T1||/||T2|| : 0.3831
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 | | -0.230756 |
| 2 2 | 2 1 | 41 | | 0.072648 |
| 3 3 | 1 1 | 47 | | -0.230756 |
| 3 3 | 2 1 | 48 | | 0.072648 |
| 5 5 | 1 2 | 68 | | -0.082024 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.868490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.071549
Printed all double excitations greater than 0.186764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2202 %
Double Excitation Contribution (+/-): 1.1518 % / 2.6280 %
||T1||/||T2|| : 5.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.366416 |
| 2 2 | 1 1 | 40 | | -0.475934 |
| 3 3 | 1 1 | 47 | | -0.475934 |
| 5 5 | 1 2 | 68 | | -0.562381 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048371 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048371 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.077018 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.066182 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.066182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038883
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= 0.721153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611379 16.636481
2 0.620379 16.881383
3 0.721328 19.628326
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= 0.721328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611379 16.636478
2 0.620373 16.881221
3 0.721327 19.628304
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.637632029737333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8000 %
Double Excitation Contribution (+/-): 0.5414 % / 1.6586 %
||T1||/||T2|| : 6.6674
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 | | 0.961128 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.032441 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050303 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0217 %
Double Excitation Contribution (+/-): 80.9791 % / 5.9992 %
||T1||/||T2|| : 0.3869
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 | | -0.233090 |
| 2 2 | 2 1 | 41 | | 0.072723 |
| 3 3 | 1 1 | 47 | | -0.233090 |
| 3 3 | 2 1 | 48 | | 0.072723 |
| 5 5 | 1 2 | 68 | | -0.081847 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.867340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.072171
Printed all double excitations greater than 0.186524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2232 %
Double Excitation Contribution (+/-): 1.1559 % / 2.6209 %
||T1||/||T2|| : 5.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.367319 |
| 2 2 | 1 1 | 40 | | -0.474646 |
| 3 3 | 1 1 | 47 | | -0.474646 |
| 5 5 | 1 2 | 68 | | -0.563884 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048286 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048286 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.077304 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.066033 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.066033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038868
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= 0.620373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611799 16.647897
2 0.624065 16.981679
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= 0.624065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611796 16.647812
2 0.623937 16.978185
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= 0.623937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611796 16.647815
2 0.623940 16.978281
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.735018603912479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8605 %
Double Excitation Contribution (+/-): 0.4920 % / 1.6475 %
||T1||/||T2|| : 6.7631
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 | | 0.961933 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.029370 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050405 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2160 %
Double Excitation Contribution (+/-): 79.8474 % / 5.9366 %
||T1||/||T2|| : 0.4071
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 | | -0.244437 |
| 3 3 | 1 1 | 47 | | -0.244437 |
| 5 5 | 1 2 | 68 | | -0.082026 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.861245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.075408
Printed all double excitations greater than 0.185239
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611831 16.648773
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.747127809375769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8618 %
Double Excitation Contribution (+/-): 0.4917 % / 1.6465 %
||T1||/||T2|| : 6.7653
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 | | 0.961947 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.029358 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050385 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029245
*******************************************************************************
--------------------------
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= 0.661635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4290920758 11.6761893366
2 0.5612721708 15.2729926873
3 0.6014884868 16.3673343134
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.929866885686678
@@ 2 2 -108.797686790657195
@@ 2 3 -108.757470474660153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.7315 %
Double Excitation Contribution : 50.2685 %
||T1||/||T2|| : 0.9946
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 | | 0.692235 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.527410 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.217151 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.343535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.141041
Printed all double excitations greater than 0.141801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5236 %
Double Excitation Contribution : 62.4764 %
||T1||/||T2|| : 0.7750
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 | | -0.602237 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.226627 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.367262 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.604769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.122513
Printed all double excitations greater than 0.158084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2644 %
Double Excitation Contribution : 90.7356 %
||T1||/||T2|| : 0.3195
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 | | -0.164425 |
| 2 1 | 1 3 | 15 | | -0.075703 |
| 6 5 | 1 2 | 46 | | 0.239825 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.456278 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.243171 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.763533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.060875
Printed all double excitations greater than 0.190510
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= 0.601488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430251 11.707715
2 0.563175 15.324775
3 0.603693 16.427328
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= 0.603693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430207 11.706540
2 0.563114 15.323123
3 0.603617 16.425252
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.755342047637598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.4663 %
Double Excitation Contribution : 49.5337 %
||T1||/||T2|| : 1.0094
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 | | 0.697418 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.523494 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215852 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.339834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.142079
Printed all double excitations greater than 0.140760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0596 %
Double Excitation Contribution : 62.9404 %
||T1||/||T2|| : 0.7673
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 | | -0.598446 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.237457 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.362767 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.607181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.121753
Printed all double excitations greater than 0.158670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3959 %
Double Excitation Contribution : 90.6041 %
||T1||/||T2|| : 0.3220
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 | | -0.172501 |
| 2 1 | 1 3 | 15 | | -0.077109 |
| 6 5 | 1 2 | 46 | | 0.236502 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.456563 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.240667 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.762964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.061305
Printed all double excitations greater than 0.190372
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= 0.563114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430954 11.726845
2 0.564352 15.356792
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= 0.564352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430928 11.726158
2 0.564325 15.356071
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.794633710253038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9409 %
Double Excitation Contribution : 49.0591 %
||T1||/||T2|| : 1.0190
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 | | 0.700746 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.520932 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215010 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.337459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.142746
Printed all double excitations greater than 0.140084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7615 %
Double Excitation Contribution : 63.2385 %
||T1||/||T2|| : 0.7624
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 | | -0.595987 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.244392 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.359724 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.608692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.121263
Printed all double excitations greater than 0.159045
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433190 11.787687
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433153 11.786692
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.925805992733316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4120 %
Double Excitation Contribution : 47.5880 %
||T1||/||T2|| : 1.0495
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 | | 0.710963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.512946 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212458 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.329851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.144792
Printed all double excitations greater than 0.137968
*******************************************************************************
--------------------------
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= 0.634086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3820551586 10.3962497096
2 0.4657062268 12.6725110663
3 0.5177497900 14.0886884599
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.976903802922493
@@ 2 2 -108.893252734711353
@@ 2 3 -108.841209171522536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2692 %
Double Excitation Contribution (+/-): 0.2096 % / 5.5211 %
||T1||/||T2|| : 4.0558
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 | | 0.955332 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.154592 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.119273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194185
Printed all double excitations greater than 0.047878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4650 %
Double Excitation Contribution (+/-): 19.9719 % / 76.5631 %
||T1||/||T2|| : 0.1895
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 | | 0.127736 |
| 2 1 | 2 3 | 16 | | -0.042506 |
| 6 5 | 1 2 | 46 | | 0.107682 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.593169 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.431600 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.578982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.037229
Printed all double excitations greater than 0.196504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4872 %
Double Excitation Contribution (+/-): 33.0436 % / 47.4693 %
||T1||/||T2|| : 0.4920
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 | | 0.431022 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.557989 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.457403 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.477448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.088289
Printed all double excitations greater than 0.179458
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= 0.517750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382774 10.415802
2 0.470199 12.794775
3 0.522713 14.223744
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= 0.522713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382746 10.415035
2 0.470015 12.789764
3 0.522511 14.218234
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= 0.522511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382746 10.415039
2 0.470022 12.789962
3 0.522519 14.218459
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.836440209787611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5020 %
Double Excitation Contribution (+/-): 0.2111 % / 5.2869 %
||T1||/||T2|| : 4.1459
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 | | 0.956537 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.150821 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.115013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4816 %
Double Excitation Contribution (+/-): 19.5181 % / 77.0003 %
||T1||/||T2|| : 0.1899
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 | | 0.130245 |
| 2 1 | 2 3 | 16 | | -0.042840 |
| 6 5 | 1 2 | 46 | | 0.104821 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.592649 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.426521 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.584507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.037318
Printed all double excitations greater than 0.196488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2757 %
Double Excitation Contribution (+/-): 33.5935 % / 48.1308 %
||T1||/||T2|| : 0.4729
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 | | 0.417217 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.562448 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.465750 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.476421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.085500
Printed all double excitations greater than 0.180803
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= 0.470022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383048 10.423269
2 0.471927 12.841790
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= 0.471927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383050 10.423331
2 0.471861 12.840001
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.887097599502226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5970 %
Double Excitation Contribution (+/-): 0.2118 % / 5.1912 %
||T1||/||T2|| : 4.1843
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 | | 0.957027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.149241 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.113260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194522
Printed all double excitations greater than 0.046489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4917 %
Double Excitation Contribution (+/-): 19.3308 % / 77.1775 %
||T1||/||T2|| : 0.1902
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 | | 0.131281 |
| 2 1 | 2 3 | 16 | | -0.043006 |
| 6 5 | 1 2 | 46 | | 0.103698 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.592479 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.424404 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.586699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.037372
Printed all double excitations greater than 0.196477
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383527 10.436304
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383528 10.436319
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.975431286910535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7423 %
Double Excitation Contribution (+/-): 0.2132 % / 5.0445 %
||T1||/||T2|| : 4.2450
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 | | 0.957776 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.146765 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.110594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194671
Printed all double excitations greater than 0.045859
*******************************************************************************
--------------------------
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= 0.661635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4290920758 11.6761893366
2 0.5612721708 15.2729926873
3 0.6014884868 16.3673343134
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.929866885686678
@@ 3 2 -108.797686790657195
@@ 3 3 -108.757470474660153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.7315 %
Double Excitation Contribution : 50.2685 %
||T1||/||T2|| : 0.9946
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 | | 0.692235 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.217151 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.527410 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.343535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.141041
Printed all double excitations greater than 0.141801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5236 %
Double Excitation Contribution : 62.4764 %
||T1||/||T2|| : 0.7750
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 | | -0.602237 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.226627 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.604769 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.367262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.122513
Printed all double excitations greater than 0.158084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2644 %
Double Excitation Contribution : 90.7356 %
||T1||/||T2|| : 0.3195
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 | | -0.164425 |
| 3 1 | 1 3 | 15 | | -0.075703 |
| 7 5 | 1 2 | 46 | | 0.239825 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.243171 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.456278 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.763533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.060875
Printed all double excitations greater than 0.190510
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= 0.601488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430251 11.707715
2 0.563175 15.324775
3 0.603693 16.427328
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= 0.603693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430207 11.706540
2 0.563114 15.323123
3 0.603617 16.425252
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.755342047637598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.4663 %
Double Excitation Contribution : 49.5337 %
||T1||/||T2|| : 1.0094
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 | | 0.697418 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215852 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.523494 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.339834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.142079
Printed all double excitations greater than 0.140760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0596 %
Double Excitation Contribution : 62.9404 %
||T1||/||T2|| : 0.7673
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 | | -0.598446 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.237457 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.607181 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.362767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.121753
Printed all double excitations greater than 0.158670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3959 %
Double Excitation Contribution : 90.6041 %
||T1||/||T2|| : 0.3220
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 | | -0.172501 |
| 3 1 | 1 3 | 15 | | -0.077109 |
| 7 5 | 1 2 | 46 | | 0.236502 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.240667 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.456563 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.762964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.061305
Printed all double excitations greater than 0.190372
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= 0.563114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430954 11.726845
2 0.564352 15.356792
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= 0.564352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430928 11.726158
2 0.564325 15.356071
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.794633710253038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9409 %
Double Excitation Contribution : 49.0591 %
||T1||/||T2|| : 1.0190
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 | | 0.700746 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215010 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.520932 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.337459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.142746
Printed all double excitations greater than 0.140084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7615 %
Double Excitation Contribution : 63.2385 %
||T1||/||T2|| : 0.7624
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 | | -0.595987 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.244392 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.608692 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.359724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.121263
Printed all double excitations greater than 0.159045
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433190 11.787687
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433153 11.786692
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.925805992733316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4120 %
Double Excitation Contribution : 47.5880 %
||T1||/||T2|| : 1.0495
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 | | 0.710963 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212458 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.512946 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.329851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.144792
Printed all double excitations greater than 0.137968
*******************************************************************************
--------------------------
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= 0.634086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3820551586 10.3962497096
2 0.4657062268 12.6725110663
3 0.5177497900 14.0886884599
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.976903802922493
@@ 3 2 -108.893252734711353
@@ 3 3 -108.841209171522536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2692 %
Double Excitation Contribution (+/-): 0.2096 % / 5.5211 %
||T1||/||T2|| : 4.0558
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 | | 0.955332 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.154592 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.119273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194185
Printed all double excitations greater than 0.047878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4650 %
Double Excitation Contribution (+/-): 19.9719 % / 76.5631 %
||T1||/||T2|| : 0.1895
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 | | 0.127736 |
| 3 1 | 2 3 | 16 | | -0.042506 |
| 7 5 | 1 2 | 46 | | 0.107682 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.593169 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.431600 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.578982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.037229
Printed all double excitations greater than 0.196504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4872 %
Double Excitation Contribution (+/-): 33.0436 % / 47.4693 %
||T1||/||T2|| : 0.4920
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 | | 0.431022 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.457403 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.557989 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.477448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.088289
Printed all double excitations greater than 0.179458
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= 0.517750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382774 10.415802
2 0.470199 12.794775
3 0.522713 14.223744
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= 0.522713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382746 10.415035
2 0.470015 12.789764
3 0.522511 14.218234
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= 0.522511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382746 10.415039
2 0.470022 12.789962
3 0.522519 14.218459
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.836440209787611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5020 %
Double Excitation Contribution (+/-): 0.2111 % / 5.2869 %
||T1||/||T2|| : 4.1459
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 | | 0.956537 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.150821 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.115013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4816 %
Double Excitation Contribution (+/-): 19.5181 % / 77.0003 %
||T1||/||T2|| : 0.1899
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 | | 0.130245 |
| 3 1 | 2 3 | 16 | | -0.042840 |
| 7 5 | 1 2 | 46 | | 0.104821 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.592649 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.426521 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.584507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.037318
Printed all double excitations greater than 0.196488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2757 %
Double Excitation Contribution (+/-): 33.5935 % / 48.1308 %
||T1||/||T2|| : 0.4729
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 | | 0.417217 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.465750 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.562448 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.476421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.085500
Printed all double excitations greater than 0.180803
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= 0.470022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383048 10.423269
2 0.471927 12.841790
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= 0.471927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383050 10.423331
2 0.471861 12.840001
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.887097599502226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5970 %
Double Excitation Contribution (+/-): 0.2118 % / 5.1912 %
||T1||/||T2|| : 4.1843
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 | | 0.957027 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.149241 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.113260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194522
Printed all double excitations greater than 0.046489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4917 %
Double Excitation Contribution (+/-): 19.3308 % / 77.1775 %
||T1||/||T2|| : 0.1902
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 | | 0.131281 |
| 3 1 | 2 3 | 16 | | -0.043006 |
| 7 5 | 1 2 | 46 | | 0.103698 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.592479 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.424404 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.586699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.037372
Printed all double excitations greater than 0.196477
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383527 10.436304
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383528 10.436319
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.975431286910535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7423 %
Double Excitation Contribution (+/-): 0.2132 % / 5.0445 %
||T1||/||T2|| : 4.2450
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 | | 0.957776 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.146765 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.110594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194671
Printed all double excitations greater than 0.045859
*******************************************************************************
--------------------------
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= 0.681824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5174336012 14.0800845265
2 0.5643945355 15.3579565519
3 0.5896444749 16.0450423551
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.841525360264200
@@ 4 2 -108.794564425990231
@@ 4 3 -108.769314486556212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
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 | | 0.009941 |
| 3 2 | 5 1 | 14 | | -0.009941 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486863 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486863 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486863 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.002812
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3432 %
Double Excitation Contribution : 99.6568 %
||T1||/||T2|| : 0.0587
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 | | -0.026655 |
| 3 2 | 1 1 | 10 | | -0.026655 |
| 4 1 | 1 3 | 7 | | -0.038521 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.825673 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.335269 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.335269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.011716
Printed all double excitations greater than 0.199657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6385 %
Double Excitation Contribution : 99.3615 %
||T1||/||T2|| : 0.0802
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 | | 0.051994 |
| 2 3 | 2 1 | 18 | | -0.016308 |
| 3 2 | 1 1 | 10 | | 0.051994 |
| 3 2 | 2 1 | 11 | | -0.016308 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.300140 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.530164 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.365426 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.530164 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.365426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.015981
Printed all double excitations greater than 0.199360
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= 0.589644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519876 14.146533
2 0.568681 15.474601
3 0.592388 16.119691
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= 0.592388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519805 14.144604
2 0.568559 15.471267
3 0.592308 16.117530
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.766650602626683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
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 | | 0.009957 |
| 3 2 | 5 1 | 14 | | -0.009957 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486815 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486814 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486814 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.002816
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3668 %
Double Excitation Contribution : 99.6332 %
||T1||/||T2|| : 0.0607
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 | | -0.028376 |
| 3 2 | 1 1 | 10 | | -0.028376 |
| 4 1 | 1 3 | 7 | | -0.038830 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.822663 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.338085 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.338085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.012112
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6995 %
Double Excitation Contribution : 99.3005 %
||T1||/||T2|| : 0.0839
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 | | 0.054667 |
| 2 3 | 2 1 | 18 | | -0.016931 |
| 3 2 | 1 1 | 10 | | 0.054667 |
| 3 2 | 2 1 | 11 | | -0.016931 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.295049 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.534467 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.361503 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.534467 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.361503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.016727
Printed all double excitations greater than 0.199299
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= 0.568559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520415 14.161206
2 0.569612 15.499942
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= 0.569612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520388 14.160475
2 0.569566 15.498683
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.789392810887279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
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 | | 0.009953 |
| 3 2 | 5 1 | 14 | | -0.009953 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486805 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486805 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486805 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.002815
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3711 %
Double Excitation Contribution : 99.6289 %
||T1||/||T2|| : 0.0610
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 | | -0.028663 |
| 3 2 | 1 1 | 10 | | -0.028663 |
| 4 1 | 1 3 | 7 | | -0.038919 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.822215 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.338363 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.338363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.012184
Printed all double excitations greater than 0.199629
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521621 14.194020
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521590 14.193190
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.837368821786626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0199 %
Double Excitation Contribution : 99.9801 %
||T1||/||T2|| : 0.0141
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 | | 0.009963 |
| 3 2 | 5 1 | 14 | | -0.009963 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486779 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486779 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486779 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.002818
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
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= 0.666950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4494573539 12.2303567424
2 0.5009590903 13.6317902805
3 0.5483746210 14.9220325025
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.909501607626638
@@ 4 2 -108.857999871172765
@@ 4 3 -108.810584340524869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3931 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5339 %
||T1||/||T2|| : 0.0628
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 | | -0.041300 |
| 3 2 | 1 1 | 10 | | -0.041300 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489311 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476815 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489311 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.012540
Printed all double excitations greater than 0.199607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2140 %
Double Excitation Contribution (+/-): 0.2189 % / 98.5671 %
||T1||/||T2|| : 0.1109
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 | | 0.074496 |
| 3 2 | 1 1 | 10 | | -0.074496 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.206218 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.469847 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471124 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.469847 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.471124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.022036
Printed all double excitations greater than 0.198782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5855 %
Double Excitation Contribution (+/-): 0.6068 % / 98.8077 %
||T1||/||T2|| : 0.0767
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 | | 0.049730 |
| 2 3 | 2 1 | 18 | | -0.020159 |
| 3 2 | 1 1 | 10 | | -0.049730 |
| 3 2 | 2 1 | 11 | | 0.020159 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.241342 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.894212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.015304
Printed all double excitations greater than 0.199414
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= 0.548375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452763 12.320310
2 0.505042 13.742886
3 0.553333 15.056957
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= 0.553333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452630 12.316681
2 0.504879 13.738469
3 0.553135 15.051566
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= 0.553135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452635 12.316826
2 0.504886 13.738644
3 0.553143 15.051781
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 -108.805816154356791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3986 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5284 %
||T1||/||T2|| : 0.0633
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 | | -0.041616 |
| 3 2 | 1 1 | 10 | | -0.041616 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489291 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476678 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489291 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.012626
Printed all double excitations greater than 0.199601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2686 %
Double Excitation Contribution (+/-): 0.2152 % / 98.5163 %
||T1||/||T2|| : 0.1134
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 | | 0.076153 |
| 3 2 | 1 1 | 10 | | -0.076153 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.473391 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.470737 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.473391 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.470737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.022526
Printed all double excitations greater than 0.198727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5907 %
Double Excitation Contribution (+/-): 0.6163 % / 98.7930 %
||T1||/||T2|| : 0.0771
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 | | 0.050059 |
| 2 3 | 2 1 | 18 | | -0.020010 |
| 3 2 | 1 1 | 10 | | -0.050059 |
| 3 2 | 2 1 | 11 | | 0.020010 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.243295 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.898198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.015371
Printed all double excitations greater than 0.199408
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= 0.504886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453915 12.351660
2 0.506439 13.780919
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= 0.506439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453875 12.350555
2 0.506391 13.779612
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.852567519515574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4008 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5262 %
||T1||/||T2|| : 0.0634
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 | | -0.041743 |
| 3 2 | 1 1 | 10 | | -0.041743 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489301 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476616 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489301 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.012661
Printed all double excitations greater than 0.199599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2897 %
Double Excitation Contribution (+/-): 0.2139 % / 98.4965 %
||T1||/||T2|| : 0.1143
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 | | 0.076781 |
| 3 2 | 1 1 | 10 | | -0.076781 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.474660 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.470551 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.474660 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.470551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.022713
Printed all double excitations greater than 0.198706
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455228 12.387371
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455193 12.386438
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.903765738017213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4032 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5238 %
||T1||/||T2|| : 0.0636
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 | | -0.041878 |
| 3 2 | 1 1 | 10 | | -0.041878 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489308 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476550 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489308 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.012699
Printed all double excitations greater than 0.199596
*******************************************************************************
--------------------------
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= 0.649284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746959988 7.4748583645
2 0.4307106462 11.7202328766
3 0.6368331723 17.3291121292
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.084262962696286
@@ 5 2 -108.928248315323401
@@ 5 3 -108.722125789200604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8502 %
Double Excitation Contribution : 4.1498 %
||T1||/||T2|| : 4.8060
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 | | 0.686498 |
| 7 3 | 1 1 | 51 | | -0.686498 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065256 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055518 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.065256 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3440 %
Double Excitation Contribution : 3.6560 %
||T1||/||T2|| : 5.1335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | 0.249589 |
| 6 2 | 1 1 | 43 | | 0.641953 |
| 7 3 | 1 1 | 51 | | 0.641953 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.041110 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.056399 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.041110 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.056399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0128 %
Double Excitation Contribution : 7.9872 %
||T1||/||T2|| : 3.3941
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 | | 0.923710 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.064723 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.067904 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.064161 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.095547 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.095547 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.064938 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.058797 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.064938 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.058797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.191847
Printed all double excitations greater than 0.056523
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= 0.636833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274876 7.479745
2 0.431218 11.734050
3 0.636905 17.331065
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.722054005053565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8513 %
Double Excitation Contribution : 4.1487 %
||T1||/||T2|| : 4.8066
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 | | 0.686496 |
| 7 3 | 1 1 | 51 | | -0.686496 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065202 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055482 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.065202 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3425 %
Double Excitation Contribution : 3.6575 %
||T1||/||T2|| : 5.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | 0.249972 |
| 6 2 | 1 1 | 43 | | 0.641756 |
| 7 3 | 1 1 | 51 | | 0.641756 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.041054 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.056384 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.041054 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.056384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196308
Printed all double excitations greater than 0.038249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0237 %
Double Excitation Contribution : 7.9763 %
||T1||/||T2|| : 3.3966
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 | | 0.923713 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.064668 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.067864 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.064140 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.095456 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.095456 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.064845 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.058757 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.064845 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.058757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056485
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= 0.431218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277531 7.552009
2 0.438424 11.930124
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= 0.438424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277447 7.549709
2 0.438202 11.924090
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= 0.438202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277449 7.549777
2 0.438209 11.924261
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.920750419073983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8746 %
Double Excitation Contribution : 4.1254 %
||T1||/||T2|| : 4.8208
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 | | 0.686480 |
| 7 3 | 1 1 | 51 | | -0.686480 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.040788 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.040788 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063993 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055049 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.063993 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3218 %
Double Excitation Contribution : 3.6782 %
||T1||/||T2|| : 5.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | 0.255388 |
| 6 2 | 1 1 | 43 | | 0.638934 |
| 7 3 | 1 1 | 51 | | 0.638934 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.040237 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.056115 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.040237 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038357
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279197 7.597334
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279180 7.596873
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.079779017152177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8916 %
Double Excitation Contribution : 4.1084 %
||T1||/||T2|| : 4.8312
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 | | 0.686477 |
| 7 3 | 1 1 | 51 | | -0.686477 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.041212 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.041212 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063201 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054734 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.063201 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.054734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040539
*******************************************************************************
--------------------------
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= 0.586249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723313387 4.6893742701
2 0.2187197931 5.9516683252
3 0.5784102407 15.7393432914
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.186627622756319
@@ 5 2 -109.140239168376908
@@ 5 3 -108.780548720779365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3534 %
Double Excitation Contribution (+/-): 0.1632 % / 0.4834 %
||T1||/||T2|| : 12.3954
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 | | 0.692245 |
| 7 3 | 1 1 | 51 | | 0.692245 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003733 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005331 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005783 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005331 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005783 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003733 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003624 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003624 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008766 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003470 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004000 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005381 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003264 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004370 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011232 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004949 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004404 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005249 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003264 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004000 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004949 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004370 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004404 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005249 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003494 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004772 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008766 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009419 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004523 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003239 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010077 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003470 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003326 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011232 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005381 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003970 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003523 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003970 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003523 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003924 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011835 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003473 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003944 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011835 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003944 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006907 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003549 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005286 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003750 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003487 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004325 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003641 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003665 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006152 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003406 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005262 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006907 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003408 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006377 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003244 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003497 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013322 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004613 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004552 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006646 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006428 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012239 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003244 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008185 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003497 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003628 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004896 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012239 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011835 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003944 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003924 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011835 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003473 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003944 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003549 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005286 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003750 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003487 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004325 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003641 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003665 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006152 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006907 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003406 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005262 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006907 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003408 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003244 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012239 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006377 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003244 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008185 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012239 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003497 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003497 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013322 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004613 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004552 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006646 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006428 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003628 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004896 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003264 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003264 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004772 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010077 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003326 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009419 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004523 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003494 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3146 %
Double Excitation Contribution (+/-): 0.1085 % / 0.5769 %
||T1||/||T2|| : 12.0375
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 | | -0.695020 |
| 7 3 | 1 1 | 51 | | 0.695020 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003373 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005167 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005670 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005167 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005670 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003373 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003766 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003766 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008727 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013741 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004306 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004523 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012690 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003422 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005410 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005142 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003422 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010622 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004804 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005223 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003414 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004083 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003870 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004523 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004804 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003422 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005223 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004083 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006269 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008727 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012690 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003422 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005410 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003414 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003870 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004743 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013741 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004306 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010622 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005142 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003525 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003525 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003867 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011993 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003472 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004009 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004039 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004734 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003858 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003699 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004289 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003722 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003654 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005978 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003748 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005081 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006517 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003415 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006137 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003953 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003440 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005199 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004695 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.013593 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004597 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004550 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.006892 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006617 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012057 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003415 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004158 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003334 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004846 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004039 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003867 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011993 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003472 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004009 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004734 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003858 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003699 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004289 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003722 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003654 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005978 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003748 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005081 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006517 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003415 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003415 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004158 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004695 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006137 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005199 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003953 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012057 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003440 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013593 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004597 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004550 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006892 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006617 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003334 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004846 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005327 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006703 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003672 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006548 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004898 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004956 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007391 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003618 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005327 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006703 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003672 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006269 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006548 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004743 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003618 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004898 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004956 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0547 %
Double Excitation Contribution (+/-): 0.3480 % / 2.5973 %
||T1||/||T2|| : 5.7404
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 | | 0.911941 |
| 5 1 | 2 3 | 30 | | -0.284848 |
| 5 1 | 3 3 | 31 | | -0.215751 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.047181 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.047181 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.067619 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.067619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034324
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= 0.578410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172369 4.690410
2 0.218792 5.953629
3 0.578436 15.740046
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.780522884190233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3534 %
Double Excitation Contribution (+/-): 0.1632 % / 0.4834 %
||T1||/||T2|| : 12.3954
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 | | 0.692245 |
| 7 3 | 1 1 | 51 | | 0.692245 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003733 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005331 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005783 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005331 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005783 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003733 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003624 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003624 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008766 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003470 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003999 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005382 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003264 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004369 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011232 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004949 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004404 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005249 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003264 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003999 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004949 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004369 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004404 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005249 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003494 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004772 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008766 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009419 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004523 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003239 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010077 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003470 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003326 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011232 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005382 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003970 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003524 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003970 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003524 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003924 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011835 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003473 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003944 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011835 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003944 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006907 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003549 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005286 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003750 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003487 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004324 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003641 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003665 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006152 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003406 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005262 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006907 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003408 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006377 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003244 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003497 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013322 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004612 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004552 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006645 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006427 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012239 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003244 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008185 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003497 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003628 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004896 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012239 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011835 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003944 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003924 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011835 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003473 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003944 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003549 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005286 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003750 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003487 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004324 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003641 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003665 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006152 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006907 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003406 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005262 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006907 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003408 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003244 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012239 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006377 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003244 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008185 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012239 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003497 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003497 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013322 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004612 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004552 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006645 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006427 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003628 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004896 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003264 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003264 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004772 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010077 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003326 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009419 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004523 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003494 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3146 %
Double Excitation Contribution (+/-): 0.1085 % / 0.5769 %
||T1||/||T2|| : 12.0375
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 | | -0.695020 |
| 7 3 | 1 1 | 51 | | 0.695020 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003373 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005167 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005670 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005167 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005670 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003373 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003766 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003766 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008727 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013741 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004306 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004523 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012690 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003422 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005410 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005142 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003422 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010622 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004804 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005223 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003414 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004083 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003870 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004523 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004804 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003422 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005223 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004083 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006269 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008727 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012690 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003422 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005410 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003414 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003870 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004743 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013741 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004306 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010622 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005142 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003525 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003525 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003867 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011993 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003472 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004009 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004039 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004734 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003858 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003699 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004289 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003722 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003654 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005978 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003748 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005081 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006517 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003415 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006137 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003953 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003440 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005199 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004695 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.013593 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004597 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004550 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.006892 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006617 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012057 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003415 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004158 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003334 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004846 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004039 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003867 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011993 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003472 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004009 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004734 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003858 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003699 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004289 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003722 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003654 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005978 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003748 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005081 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006517 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003415 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003415 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004158 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004695 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006137 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005199 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003953 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012057 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003440 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013593 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004597 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004550 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006892 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006617 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003334 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004846 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005327 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006703 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003672 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006548 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004898 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004956 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007391 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003618 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005327 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006703 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003672 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006269 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006548 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004743 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003618 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004898 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004956 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0563 %
Double Excitation Contribution (+/-): 0.3477 % / 2.5959 %
||T1||/||T2|| : 5.7421
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 | | 0.911955 |
| 5 1 | 2 3 | 30 | | -0.284842 |
| 5 1 | 3 3 | 31 | | -0.215754 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.047162 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.047162 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.067600 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.067600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034314
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= 0.218792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174053 4.736230
2 0.221730 6.033589
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= 0.221730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174043 4.735949
2 0.221711 6.033074
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.137247560656618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3595 %
Double Excitation Contribution (+/-): 0.1624 % / 0.4781 %
||T1||/||T2|| : 12.4546
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 | | 0.692081 |
| 7 3 | 1 1 | 51 | | 0.692081 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003759 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005341 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005786 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005341 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005786 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003759 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003634 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003634 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008610 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003416 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003914 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005358 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003256 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004231 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011091 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004903 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004360 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005204 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003256 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003914 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004903 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004231 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004360 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005204 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003464 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004873 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008610 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009306 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004487 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003223 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010142 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003416 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003375 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011091 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005358 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003994 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003546 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003994 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003546 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003890 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011784 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003463 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003938 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011784 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003938 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006875 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003546 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005235 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003711 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003474 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004321 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003637 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003656 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006140 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003385 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005196 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006875 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003410 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006381 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003243 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003492 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013143 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004568 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004408 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006538 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006360 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012193 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003243 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008158 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003492 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003636 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004888 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012193 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011784 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003938 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003890 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011784 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003463 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003938 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003546 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005235 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003711 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003474 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004321 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003637 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003656 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006140 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006875 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003385 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005196 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006875 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003410 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003243 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012193 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006381 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003243 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008158 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012193 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003492 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003492 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013143 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004568 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004408 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006538 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006360 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003636 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004888 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003256 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003256 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004873 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010142 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003375 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009306 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004487 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003464 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3178 %
Double Excitation Contribution (+/-): 0.1070 % / 0.5752 %
||T1||/||T2|| : 12.0662
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 | | -0.694867 |
| 7 3 | 1 1 | 51 | | 0.694867 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003397 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005186 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005689 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005186 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005689 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003397 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003781 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003781 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009044 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.014007 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004447 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004429 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012609 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003432 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005385 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005109 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003316 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010477 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004761 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004334 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005176 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003418 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004054 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003851 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004429 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004761 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003316 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004334 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005176 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004054 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006078 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.009044 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012609 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003432 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005385 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003418 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003851 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004663 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.014007 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004447 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010477 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005109 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003548 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003548 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003841 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011940 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003466 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004004 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004035 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.003305 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004701 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003819 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003689 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004289 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003721 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003647 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005971 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003729 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005034 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006481 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003421 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006151 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003313 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003943 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003434 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005194 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004685 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.013449 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004563 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004371 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.006793 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006562 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012001 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003420 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004152 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003344 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004835 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004035 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003841 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011940 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003466 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004004 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003305 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004701 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003819 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003689 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004289 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003721 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003647 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005971 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003729 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005034 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006481 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003421 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003420 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004152 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004685 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006151 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005194 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003313 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003943 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012001 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003434 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013449 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004563 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004371 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006793 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006562 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003344 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004835 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005309 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006676 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003650 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006479 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004894 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004935 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007360 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003583 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005309 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006676 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003650 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006078 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006479 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004663 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003583 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004894 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004935 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003304
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174238 4.741247
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174237 4.741229
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.184721981222182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3603 %
Double Excitation Contribution (+/-): 0.1622 % / 0.4775 %
||T1||/||T2|| : 12.4624
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 | | 0.692070 |
| 7 3 | 1 1 | 51 | | 0.692070 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003759 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005338 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005787 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005338 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005787 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003759 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003633 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003633 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008592 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003411 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003909 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005353 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003254 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004218 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011073 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004898 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004354 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005197 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003254 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003909 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004898 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004218 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004354 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005197 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003459 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004877 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008592 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009288 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004481 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003219 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010147 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003411 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003380 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011073 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005353 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003994 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003549 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003994 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003549 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003886 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011777 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003462 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003937 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011777 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003937 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006871 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003546 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005229 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003707 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003472 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004320 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003635 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003655 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006138 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003382 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005190 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006871 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003411 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006382 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003243 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003492 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013127 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004563 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004398 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006529 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006353 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012188 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003243 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008152 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003492 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003637 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004887 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012188 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011777 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003937 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003886 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011777 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003462 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003937 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003546 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005229 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003707 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003472 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004320 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003635 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003655 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006138 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006871 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003382 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005190 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006871 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003411 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003243 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012188 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006382 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003243 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008152 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012188 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003492 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003492 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013127 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004563 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004398 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006529 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006353 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003637 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004887 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003254 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003254 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004877 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010147 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003380 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009288 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004481 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003459 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
*******************************************************************************
--------------------------
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= 0.772382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2670641370 7.2671848415
2 0.6259441710 17.0328073320
3 0.6965716753 18.9546794873
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.091894824471723
@@ 6 2 -108.733014790469809
@@ 6 3 -108.662387286172702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4974 %
Double Excitation Contribution : 7.5026 %
||T1||/||T2|| : 3.5112
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 | | 0.950962 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064411 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.164063 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101939 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.064016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0024 %
Double Excitation Contribution : 9.9976 %
||T1||/||T2|| : 3.0004
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 | | 0.889638 |
| 5 2 | 2 1 | 26 | | -0.213205 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.188713 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.065497 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.085453 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.074702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.189739
Printed all double excitations greater than 0.063238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9187 %
Double Excitation Contribution : 68.0813 %
||T1||/||T2|| : 0.6847
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 | | 0.247534 |
| 6 1 | 1 2 | 9 | | -0.470251 |
| 6 1 | 1 3 | 17 | | 0.122760 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.585206 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.204849 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.475804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.112993
Printed all double excitations greater than 0.165023
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= 0.696572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267535 7.279989
2 0.626982 17.061042
3 0.699352 19.030324
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= 0.699352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267519 7.279557
2 0.626947 17.060098
3 0.699255 19.027696
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.659703970117832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5537 %
Double Excitation Contribution : 7.4463 %
||T1||/||T2|| : 3.5256
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 | | 0.951245 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064200 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163335 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101425 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2406 %
Double Excitation Contribution : 9.7594 %
||T1||/||T2|| : 3.0408
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 | | 0.891208 |
| 5 2 | 2 1 | 26 | | -0.213454 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.184365 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.065386 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.085201 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.072135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.189990
Printed all double excitations greater than 0.062480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1603 %
Double Excitation Contribution : 67.8397 %
||T1||/||T2|| : 0.6885
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 | | 0.242663 |
| 6 1 | 1 2 | 9 | | -0.475018 |
| 6 1 | 1 3 | 17 | | 0.122873 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.584267 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.203755 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.474805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.113420
Printed all double excitations greater than 0.164730
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= 0.626947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267946 7.291172
2 0.627863 17.085020
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= 0.627863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267941 7.291040
2 0.627852 17.084728
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.731106755991476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6050 %
Double Excitation Contribution : 7.3950 %
||T1||/||T2|| : 3.5387
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 | | 0.951503 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064016 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162660 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.100956 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4440 %
Double Excitation Contribution : 9.5560 %
||T1||/||T2|| : 3.0765
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 | | 0.892572 |
| 5 2 | 2 1 | 26 | | -0.213621 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.180567 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.065292 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.084964 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.069880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.190204
Printed all double excitations greater than 0.061825
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269797 7.341549
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269789 7.341341
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.089169620336875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8168 %
Double Excitation Contribution : 7.1832 %
||T1||/||T2|| : 3.5946
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 | | 0.952571 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.063225 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.159896 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.098984 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.192683
Printed all double excitations greater than 0.053603
*******************************************************************************
--------------------------
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= 0.750881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2219959784 6.0408178606
2 0.5918059918 16.1038602206
3 0.6499816160 17.6868994826
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.136962983133344
@@ 6 2 -108.767152969707610
@@ 6 3 -108.708977345498866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.2900 % / 1.3085 %
||T1||/||T2|| : 7.8460
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 | | 0.979023 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033795 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059896 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030926 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8725 %
Double Excitation Contribution (+/-): 0.2392 % / 1.8883 %
||T1||/||T2|| : 6.7826
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 | | 0.894057 |
| 5 2 | 2 1 | 26 | | -0.307487 |
| 5 2 | 3 1 | 27 | | -0.252239 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.077859 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.053526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1843 %
Double Excitation Contribution (+/-): 15.4785 % / 69.3371 %
||T1||/||T2|| : 0.4231
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 | | -0.142323 |
| 5 2 | 1 1 | 25 | | -0.136888 |
| 6 1 | 1 2 | 9 | | 0.308830 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.511319 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.377247 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.598990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.077934
Printed all double excitations greater than 0.184191
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= 0.649982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222647 6.058531
2 0.592986 16.135976
3 0.654087 17.798601
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= 0.654087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222629 6.058046
2 0.592949 16.134962
3 0.653927 17.794270
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= 0.653927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222630 6.058064
2 0.592950 16.135001
3 0.653933 17.794426
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.705025828879883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.2878 % / 1.2986 %
||T1||/||T2|| : 7.8762
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 | | 0.979055 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033768 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059563 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030764 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9412 %
Double Excitation Contribution (+/-): 0.2335 % / 1.8252 %
||T1||/||T2|| : 6.8973
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 | | 0.894026 |
| 5 2 | 2 1 | 26 | | -0.307935 |
| 5 2 | 3 1 | 27 | | -0.252723 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.075161 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.052725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3935 %
Double Excitation Contribution (+/-): 15.2131 % / 69.3934 %
||T1||/||T2|| : 0.4265
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 | | -0.144218 |
| 5 2 | 1 1 | 25 | | -0.124814 |
| 6 1 | 1 2 | 9 | | 0.316751 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.509510 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.373810 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.601142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.078469
Printed all double excitations greater than 0.183964
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= 0.592950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222990 6.067867
2 0.593605 16.152823
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= 0.593605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222987 6.067797
2 0.593600 16.152676
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.765359040599321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4197 %
Double Excitation Contribution (+/-): 0.2865 % / 1.2938 %
||T1||/||T2|| : 7.8918
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 | | 0.979073 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033759 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059407 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030661 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9779 %
Double Excitation Contribution (+/-): 0.2307 % / 1.7915 %
||T1||/||T2|| : 6.9608
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 | | 0.894058 |
| 5 2 | 2 1 | 26 | | -0.308070 |
| 5 2 | 3 1 | 27 | | -0.252929 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.073713 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.052206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028440
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224893 6.119649
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224888 6.119501
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.134071431810682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.2798 % / 1.2638 %
||T1||/||T2|| : 7.9863
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 | | 0.979180 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033608 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.058362 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030121 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
*******************************************************************************
--------------------------
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= 0.772382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2670641370 7.2671848415
2 0.6259441710 17.0328073320
3 0.6965716753 18.9546794873
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.091894824471723
@@ 7 2 -108.733014790469809
@@ 7 3 -108.662387286172716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4974 %
Double Excitation Contribution : 7.5026 %
||T1||/||T2|| : 3.5112
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 | | 0.950962 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064411 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101939 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.164063 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.064016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0024 %
Double Excitation Contribution : 9.9976 %
||T1||/||T2|| : 3.0004
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 | | 0.889638 |
| 5 3 | 2 1 | 29 | | -0.213205 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.188713 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.065497 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.074702 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.085453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.189739
Printed all double excitations greater than 0.063238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9187 %
Double Excitation Contribution : 68.0813 %
||T1||/||T2|| : 0.6847
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 | | 0.247534 |
| 7 1 | 1 2 | 9 | | -0.470251 |
| 7 1 | 1 3 | 17 | | 0.122760 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.204849 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.585206 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.475804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.112993
Printed all double excitations greater than 0.165023
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= 0.696572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267535 7.279989
2 0.626982 17.061042
3 0.699352 19.030324
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= 0.699352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267519 7.279557
2 0.626947 17.060098
3 0.699255 19.027696
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.659703970117832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5537 %
Double Excitation Contribution : 7.4463 %
||T1||/||T2|| : 3.5256
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 | | 0.951245 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064200 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101425 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163335 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2406 %
Double Excitation Contribution : 9.7594 %
||T1||/||T2|| : 3.0408
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 | | 0.891208 |
| 5 3 | 2 1 | 29 | | -0.213454 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.184365 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.065386 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.072135 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.085201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.189990
Printed all double excitations greater than 0.062480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1603 %
Double Excitation Contribution : 67.8397 %
||T1||/||T2|| : 0.6885
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 | | 0.242663 |
| 7 1 | 1 2 | 9 | | -0.475018 |
| 7 1 | 1 3 | 17 | | 0.122873 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.203755 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.584267 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.474805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.113420
Printed all double excitations greater than 0.164730
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= 0.626947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267946 7.291172
2 0.627863 17.085020
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= 0.627863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267941 7.291040
2 0.627852 17.084728
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.731106755991476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6050 %
Double Excitation Contribution : 7.3950 %
||T1||/||T2|| : 3.5387
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 | | 0.951503 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064016 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.100956 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162660 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4440 %
Double Excitation Contribution : 9.5560 %
||T1||/||T2|| : 3.0765
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 | | 0.892572 |
| 5 3 | 2 1 | 29 | | -0.213621 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.180567 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.065292 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.069880 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.084964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.190204
Printed all double excitations greater than 0.061825
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269797 7.341549
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269789 7.341341
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.089169620336875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8168 %
Double Excitation Contribution : 7.1832 %
||T1||/||T2|| : 3.5946
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 | | 0.952571 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.063225 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.098984 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.159896 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.192683
Printed all double excitations greater than 0.053603
*******************************************************************************
--------------------------
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= 0.750881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2219959784 6.0408178606
2 0.5918059918 16.1038602206
3 0.6499816160 17.6868994826
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.136962983133358
@@ 7 2 -108.767152969707610
@@ 7 3 -108.708977345498866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.2900 % / 1.3085 %
||T1||/||T2|| : 7.8460
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 | | 0.979023 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030926 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059896 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033795 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8725 %
Double Excitation Contribution (+/-): 0.2392 % / 1.8883 %
||T1||/||T2|| : 6.7826
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 | | 0.894057 |
| 5 3 | 2 1 | 29 | | -0.307487 |
| 5 3 | 3 1 | 30 | | -0.252239 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.077859 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.053526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1843 %
Double Excitation Contribution (+/-): 15.4785 % / 69.3371 %
||T1||/||T2|| : 0.4231
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 | | -0.142323 |
| 5 3 | 1 1 | 28 | | -0.136888 |
| 7 1 | 1 2 | 9 | | 0.308830 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.377247 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.511319 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.598990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.077934
Printed all double excitations greater than 0.184191
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= 0.649982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222647 6.058531
2 0.592986 16.135976
3 0.654087 17.798601
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= 0.654087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222629 6.058046
2 0.592949 16.134962
3 0.653927 17.794270
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= 0.653927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222630 6.058064
2 0.592950 16.135001
3 0.653933 17.794426
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.705025828879883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.2878 % / 1.2986 %
||T1||/||T2|| : 7.8762
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 | | 0.979055 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030764 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059563 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033768 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9412 %
Double Excitation Contribution (+/-): 0.2335 % / 1.8252 %
||T1||/||T2|| : 6.8973
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 | | 0.894026 |
| 5 3 | 2 1 | 29 | | -0.307935 |
| 5 3 | 3 1 | 30 | | -0.252723 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.075161 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.052725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3935 %
Double Excitation Contribution (+/-): 15.2131 % / 69.3934 %
||T1||/||T2|| : 0.4265
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 | | -0.144218 |
| 5 3 | 1 1 | 28 | | -0.124814 |
| 7 1 | 1 2 | 9 | | 0.316751 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.373810 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.509510 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.601142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.078469
Printed all double excitations greater than 0.183964
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= 0.592950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222990 6.067867
2 0.593605 16.152823
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= 0.593605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222987 6.067797
2 0.593600 16.152676
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.765359040599321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4197 %
Double Excitation Contribution (+/-): 0.2865 % / 1.2938 %
||T1||/||T2|| : 7.8918
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 | | 0.979073 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030661 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059407 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033759 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9779 %
Double Excitation Contribution (+/-): 0.2307 % / 1.7915 %
||T1||/||T2|| : 6.9608
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 | | 0.894058 |
| 5 3 | 2 1 | 29 | | -0.308070 |
| 5 3 | 3 1 | 30 | | -0.252929 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.073713 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.052206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028440
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224893 6.119649
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224888 6.119501
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.134071431810696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.2798 % / 1.2638 %
||T1||/||T2|| : 7.9863
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 | | 0.979180 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030121 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.058362 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033608 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024849
*******************************************************************************
--------------------------
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= 0.890913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530804345 6.8866689392
2 0.2706245306 7.3640680777
3 0.8668873867 23.5892057454
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.105878527005473
@@ 8 2 -109.088334430947683
@@ 8 3 -108.492071574838576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3825 %
Double Excitation Contribution : 2.6175 %
||T1||/||T2|| : 6.0995
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 | | 0.690832 |
| 7 2 | 1 1 | 10 | | -0.690832 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006839 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006839 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009224 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010580 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009224 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010580 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012648 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013086 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007442 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.022924 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.015147 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009487 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.017954 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022491 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007962 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009487 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014716 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014454 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013086 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007442 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.017954 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022491 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007962 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009487 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.022924 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.015147 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009487 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014716 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012648 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014454 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023354 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007770 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023354 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007770 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006802 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009008 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007937 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008817 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007198 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007516 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011745 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013262 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013262 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009351 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009351 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006593 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010413 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010413 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007029 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024419 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006593 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007029 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006530 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010185 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024419 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023353 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007770 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023353 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007770 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013262 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006802 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009008 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007937 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008817 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007198 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007516 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011745 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013262 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006593 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010413 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006593 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009351 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009351 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010413 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024419 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024419 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007029 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007029 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006530 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010185 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013086 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010869 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009487 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010407 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007442 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017062 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006605 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010220 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006980 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009345 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014716 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018868 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018213 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009487 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009556 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007442 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010869 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013086 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009487 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018213 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009487 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010220 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018868 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017062 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006980 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009345 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014716 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006605 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009556 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.006471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8155 %
Double Excitation Contribution : 4.1845 %
||T1||/||T2|| : 4.7851
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 | | 0.686524 |
| 7 2 | 1 1 | 10 | | 0.686524 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.067217 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.056146 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.067217 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.056146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4485 %
Double Excitation Contribution : 28.5515 %
||T1||/||T2|| : 1.5819
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 | | 0.593013 |
| 7 2 | 2 1 | 11 | | 0.593025 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.121110 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.121112 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.160220 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.158151 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.160198 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.158154 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.136334 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.125795 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.117333 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.125791 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.136332 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.117331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.169054
Printed all double excitations greater than 0.106867
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= 0.866887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253527 6.898825
2 0.271087 7.376649
3 0.867382 23.602669
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= 0.867382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253519 6.898590
2 0.271078 7.376403
3 0.867373 23.602422
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.491585895306017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3799 %
Double Excitation Contribution : 2.6201 %
||T1||/||T2|| : 6.0965
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 | | 0.690806 |
| 7 2 | 1 1 | 10 | | -0.690806 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006842 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006842 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009231 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010587 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009231 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010587 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012649 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013084 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007440 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.022990 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.015213 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009484 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.018005 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022547 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007986 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009484 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014713 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014459 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013084 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007440 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.018005 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022547 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007986 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009484 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.022990 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.015213 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009484 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014713 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012649 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014459 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023349 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007770 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023349 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007770 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006803 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009004 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007930 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008820 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007197 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007517 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011745 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013261 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013261 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009352 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009352 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006593 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010417 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010417 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007028 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024415 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006593 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007028 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006535 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010183 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024415 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023349 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007770 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023349 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007770 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013261 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006803 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009004 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007930 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008820 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007197 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007517 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011745 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013261 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006593 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010417 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006593 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009352 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009352 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010417 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024415 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024415 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007028 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007028 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006535 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010183 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013084 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010940 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009484 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010398 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007440 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017052 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006602 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010216 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006947 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009315 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014713 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018862 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018274 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009484 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009547 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007440 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010940 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013084 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009484 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018274 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009484 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010216 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018862 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017052 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006947 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009315 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014713 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006602 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009547 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.006475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8194 %
Double Excitation Contribution : 4.1806 %
||T1||/||T2|| : 4.7875
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 | | 0.686522 |
| 7 2 | 1 1 | 10 | | 0.686521 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066995 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.056071 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066994 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.056071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6500 %
Double Excitation Contribution : 27.3500 %
||T1||/||T2|| : 1.6298
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 | | 0.597778 |
| 7 2 | 2 1 | 11 | | 0.597798 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.121820 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.121823 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.141270 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.156541 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.141072 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.156546 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.137303 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.123879 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.118062 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.123863 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.137300 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.118059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.170470
Printed all double excitations greater than 0.104594
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= 0.271078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261350 7.111709
2 0.279262 7.599093
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= 0.279262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261276 7.109671
2 0.279178 7.596830
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.079780580460067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3440 %
Double Excitation Contribution : 2.6560 %
||T1||/||T2|| : 6.0540
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 | | 0.690365 |
| 7 2 | 1 1 | 10 | | -0.690365 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006905 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006905 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009350 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010711 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009350 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010711 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012659 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013024 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007380 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024054 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.016223 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009438 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.018804 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.023359 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.008367 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009438 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014638 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014540 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013024 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007380 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.018804 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.023359 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.008367 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009438 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024054 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.016223 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009438 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014638 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012659 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014540 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006524 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006524 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023247 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007762 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023247 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007762 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006821 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008896 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007767 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008807 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007185 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007514 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011723 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013186 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013186 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009352 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009352 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006598 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010459 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010459 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007017 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024316 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006598 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007017 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006598 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010162 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024316 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023247 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007762 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023247 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007762 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013186 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006821 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008896 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007767 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008807 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007185 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007514 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011723 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013186 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006598 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010459 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006598 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009352 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009352 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010459 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024316 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024316 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007017 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007017 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006598 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010162 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013024 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006558 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.012054 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009438 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010226 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007380 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016831 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006543 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010131 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008799 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014638 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018712 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.019190 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009438 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009380 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007380 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006558 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.012054 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013024 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009438 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.019190 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009438 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010131 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018712 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016831 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008799 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014638 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006543 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009380 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.006519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8914 %
Double Excitation Contribution : 4.1086 %
||T1||/||T2|| : 4.8310
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 | | 0.686475 |
| 7 2 | 1 1 | 10 | | 0.686475 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063197 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.054744 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063197 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.054744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040540
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261440 7.114131
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261438 7.114091
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.097520936915217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3440 %
Double Excitation Contribution : 2.6560 %
||T1||/||T2|| : 6.0540
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 | | 0.690365 |
| 7 2 | 1 1 | 10 | | -0.690365 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006905 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006905 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009350 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010711 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009350 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010711 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012659 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013024 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007380 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024054 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.016223 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009438 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.018804 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.023359 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.008367 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009438 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014638 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014540 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013024 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007380 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.018804 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.023359 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.008367 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009438 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024054 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.016223 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009438 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014638 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012659 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014540 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006524 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006524 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023247 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007762 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023247 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007762 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006821 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008896 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007767 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008807 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007185 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007514 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011723 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013186 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013186 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009352 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009352 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006598 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010459 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010459 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007017 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024316 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006598 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007017 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006598 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010162 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024316 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023247 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007762 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023247 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007762 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013186 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006821 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008896 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007767 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008807 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007185 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007514 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011723 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013186 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006598 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010459 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006598 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009352 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009352 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010459 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024316 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024316 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007017 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007017 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006598 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010162 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013024 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006558 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.012054 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009438 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010226 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007380 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016831 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006543 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010131 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008799 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014638 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018712 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.019190 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009438 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009380 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007380 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006558 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.012054 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013024 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009438 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.019190 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009438 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010131 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018712 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016831 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008799 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014638 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006543 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009380 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.006519
*******************************************************************************
--------------------------
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= 0.795743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164064703 5.8887196089
2 0.2458235389 6.6891987662
3 0.6833163641 18.5939841196
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.142552491203205
@@ 8 2 -109.113135422557832
@@ 8 3 -108.675642597438454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3130 %
Double Excitation Contribution (+/-): 0.1096 % / 0.5774 %
||T1||/||T2|| : 12.0231
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 | | 0.695139 |
| 7 2 | 1 1 | 10 | | 0.695139 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003355 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003755 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003355 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003755 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005151 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005653 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005151 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005653 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007185 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006638 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006770 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012539 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009217 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003601 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003834 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006411 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012539 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004802 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009217 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003601 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006638 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006770 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007185 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003834 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003506 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003506 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012026 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004012 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003884 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004040 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003475 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004752 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003885 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003705 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004290 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003722 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003657 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005983 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006541 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003767 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005112 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003409 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004699 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013690 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004619 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006122 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003411 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004161 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005199 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004682 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006957 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006652 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004968 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003958 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003444 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003326 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004850 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012092 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003884 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004040 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003475 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012026 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004012 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006541 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004752 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003885 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003705 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004290 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003722 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003657 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005983 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003767 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005112 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003409 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006122 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005199 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003411 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004699 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003958 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004161 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004968 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012092 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003444 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013690 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004619 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004682 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006957 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006652 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003326 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004850 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005339 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006719 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005054 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004902 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004401 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005255 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003505 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003688 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005265 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005164 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004778 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004592 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007409 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009198 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005967 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004836 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003505 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003688 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006411 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004802 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005054 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005339 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006719 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004902 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004778 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005967 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005164 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009198 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005265 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004592 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007409 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004836 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004401 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7921 %
Double Excitation Contribution (+/-): 0.1335 % / 1.0744 %
||T1||/||T2|| : 9.0438
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 | | -0.695439 |
| 7 2 | 1 1 | 10 | | 0.695439 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.034272 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.028471 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.034272 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.028471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9631 %
Double Excitation Contribution (+/-): 0.6419 % / 97.3949 %
||T1||/||T2|| : 0.1415
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 | | 0.065224 |
| 8 1 | 1 3 | 7 | | -0.117979 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.680723 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.680723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.028022
Printed all double excitations greater than 0.198027
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= 0.683316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217718 5.924417
2 0.247434 6.733030
3 0.687380 18.704572
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= 0.687380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217676 5.923273
2 0.247386 6.731710
3 0.687239 18.700724
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= 0.687239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217678 5.923313
2 0.247387 6.731756
3 0.687244 18.700853
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.671715231241819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3139 %
Double Excitation Contribution (+/-): 0.1090 % / 0.5771 %
||T1||/||T2|| : 12.0310
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 | | 0.695072 |
| 7 2 | 1 1 | 10 | | 0.695072 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003364 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003761 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003364 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003761 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005161 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005662 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005161 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005662 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007173 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006704 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006847 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012566 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009272 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003624 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003838 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006335 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012566 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004767 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009272 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003624 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006704 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006847 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007173 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003838 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003518 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003518 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012006 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004011 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003874 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004040 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003473 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004742 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003871 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003702 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004289 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003723 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003655 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005981 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006527 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003757 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005096 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003412 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004697 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013634 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004607 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006129 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003414 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004159 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005199 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004607 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006919 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006632 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004960 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003955 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003442 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003334 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004847 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012071 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003874 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004040 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003473 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012006 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004011 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006527 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004742 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003871 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003702 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004289 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003723 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003655 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005981 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003757 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005096 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003412 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006129 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005199 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003414 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004697 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003955 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004159 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004960 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012071 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003442 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013634 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004607 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004607 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006919 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006632 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003334 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004847 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005333 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006709 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005130 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004900 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004387 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005237 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003465 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003679 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005245 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005150 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004663 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004554 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007398 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009166 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006041 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004822 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003465 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003679 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006335 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004767 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005130 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005333 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006709 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004900 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004663 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006041 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005150 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009166 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005245 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004554 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007398 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004822 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004387 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8013 %
Double Excitation Contribution (+/-): 0.1329 % / 1.0658 %
||T1||/||T2|| : 9.0789
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 | | -0.695405 |
| 7 2 | 1 1 | 10 | | 0.695405 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.033763 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.028305 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.033763 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.028305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9973 %
Double Excitation Contribution (+/-): 0.6367 % / 97.3660 %
||T1||/||T2|| : 0.1428
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 | | 0.066155 |
| 8 1 | 1 3 | 7 | | -0.118851 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.680553 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.680553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.028265
Printed all double excitations greater than 0.197993
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= 0.247387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221531 6.028164
2 0.252153 6.861437
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= 0.252153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221499 6.027307
2 0.252116 6.860437
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.106842518182745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3176 %
Double Excitation Contribution (+/-): 0.1071 % / 0.5753 %
||T1||/||T2|| : 12.0639
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 | | 0.694877 |
| 7 2 | 1 1 | 10 | | 0.694877 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003395 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003780 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003395 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003780 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005185 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005688 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005185 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005688 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007134 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006880 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007034 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012630 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009401 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003680 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003847 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006091 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012630 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004668 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009401 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003680 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006880 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007034 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007134 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003847 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003547 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003547 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011943 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004005 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003843 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004035 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003467 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003305 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004703 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003822 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003690 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004289 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003721 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003648 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005972 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006484 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003731 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005038 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003420 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004686 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013459 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004565 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006150 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003312 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003420 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004152 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005195 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004383 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006800 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006566 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004936 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003944 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003434 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003344 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004836 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012005 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003843 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004035 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003467 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011943 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004005 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006484 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003305 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004703 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003822 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003690 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004289 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003721 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003648 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005972 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003731 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005038 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003420 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006150 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005195 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003312 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003420 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004686 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003944 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004152 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004936 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012005 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003434 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013459 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004565 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004383 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006800 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006566 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003344 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004836 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005310 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006678 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005321 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004894 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004337 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005179 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003324 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003652 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005182 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005111 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004340 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004436 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007362 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009066 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006228 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004764 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003324 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003652 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006091 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004668 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005321 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005310 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006678 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004894 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004340 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006228 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005111 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009066 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005182 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004436 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007362 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004764 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004337 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.1308 % / 1.0392 %
||T1||/||T2|| : 9.1908
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 | | -0.695317 |
| 7 2 | 1 1 | 10 | | 0.695317 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.032290 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.027787 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.032290 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.027787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021633
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221712 6.033101
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221711 6.033064
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.137247946808372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3178 %
Double Excitation Contribution (+/-): 0.1070 % / 0.5752 %
||T1||/||T2|| : 12.0660
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 | | 0.694870 |
| 7 2 | 1 1 | 10 | | 0.694870 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003397 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003781 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003397 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003781 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005186 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005689 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005186 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005689 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007131 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006887 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007041 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012632 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009406 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003683 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003846 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006078 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012632 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004664 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009406 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003683 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006887 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007041 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007131 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003846 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003548 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003548 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011940 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004004 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003841 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004034 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003467 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003306 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004702 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003820 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003689 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004289 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003720 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003647 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005971 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006482 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003729 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005035 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003421 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004685 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013451 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004563 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006152 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003313 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003420 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004152 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005194 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004374 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006795 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006563 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004935 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003943 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003434 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003344 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004835 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012002 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003841 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004034 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003467 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011940 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004004 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006482 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003306 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004702 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003820 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003689 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004289 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003720 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003647 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005971 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003729 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005035 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003421 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006152 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005194 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003313 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003420 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004685 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003943 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004152 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004935 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012002 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003434 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013451 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004563 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004374 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006795 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006563 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003344 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004835 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005308 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006676 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005329 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004894 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004333 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005176 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003317 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003651 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005178 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005109 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004326 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004431 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007360 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009059 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006236 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004761 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003317 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003651 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006078 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004664 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005329 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005308 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006676 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004894 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004326 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006236 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005109 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009059 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005178 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004431 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007360 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004761 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004333 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003304
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8920717143
Total MP2 energy: -109.3522548756
Total CC2 energy: -109.3666333831
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6476414 | 17.62322 | 142140.857 | 93.79 |
| ^1Ag | 2 | 0.7762423 | 21.12263 | 170365.488 | 91.62 |
| ^1Ag | 3 | 0.7867397 | 21.40828 | 172669.398 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6118349 | 16.64887 | 134282.231 | 98.00 |
| ^3Ag | 2 | 0.7338619 | 19.96940 | 161064.076 | 98.28 |
| ^3Ag | 3 | 0.7718204 | 21.00230 | 169394.995 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4845540 | 13.18539 | 106347.316 | 89.26 |
| ^1B3u | 2 | 0.6793179 | 18.48518 | 149093.050 | 96.65 |
| ^1B3u | 3 | 0.7548702 | 20.54106 | 165674.858 | 93.57 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3969711 | 10.80213 | 87125.089 | 97.77 |
| ^3B3u | 2 | 0.6537082 | 17.78830 | 143472.354 | 99.01 |
| ^3B3u | 3 | 0.7466383 | 20.31706 | 163868.174 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4845540 | 13.18539 | 106347.316 | 89.26 |
| ^1B2u | 2 | 0.6793179 | 18.48518 | 149093.050 | 96.65 |
| ^1B2u | 3 | 0.7548702 | 20.54106 | 165674.858 | 93.57 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3969711 | 10.80213 | 87125.089 | 97.77 |
| ^3B2u | 2 | 0.6537082 | 17.78830 | 143472.354 | 99.01 |
| ^3B2u | 3 | 0.7466383 | 20.31706 | 163868.174 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7871175 | 21.41856 | 172752.332 | 94.19 |
| ^1B1g | 2 | 0.7926299 | 21.56856 | 173962.162 | 94.78 |
| ^1B1g | 3 | 1.2073967 | 32.85494 | 264992.943 | 88.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7773107 | 21.15170 | 170599.981 | 98.62 |
| ^3B1g | 2 | 0.7927561 | 21.57199 | 173989.862 | 98.37 |
| ^3B1g | 3 | 1.2031127 | 32.73836 | 264052.710 | 95.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3150064 | 8.57176 | 69135.906 | 97.56 |
| ^1B1u | 2 | 0.4846574 | 13.18820 | 106370.008 | 97.10 |
| ^1B1u | 3 | 0.6381911 | 17.36606 | 140066.761 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2089385 | 5.68550 | 45856.691 | 99.46 |
| ^3B1u | 2 | 0.2518125 | 6.85217 | 55266.466 | 99.43 |
| ^3B1u | 3 | 0.5877137 | 15.99250 | 128988.254 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2784406 | 7.57675 | 61110.649 | 94.70 |
| ^1B2g | 2 | 0.6698460 | 18.22744 | 147014.196 | 96.89 |
| ^1B2g | 3 | 0.8484500 | 23.08750 | 186213.253 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2373663 | 6.45907 | 52095.877 | 98.61 |
| ^3B2g | 2 | 0.6315450 | 17.18521 | 138608.110 | 99.21 |
| ^3B2g | 3 | 0.8184908 | 22.27227 | 179637.965 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2784406 | 7.57675 | 61110.649 | 94.70 |
| ^1B3g | 2 | 0.6698460 | 18.22744 | 147014.196 | 96.89 |
| ^1B3g | 3 | 0.8484500 | 23.08750 | 186213.253 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2373663 | 6.45907 | 52095.877 | 98.61 |
| ^3B3g | 2 | 0.6315450 | 17.18521 | 138608.110 | 99.21 |
| ^3B3g | 3 | 0.8184908 | 22.27227 | 179637.965 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2910088 | 7.91875 | 63869.058 | 97.96 |
| ^1Au | 2 | 0.3150063 | 8.57176 | 69135.891 | 97.56 |
| ^1Au | 3 | 0.9239252 | 25.14128 | 202778.149 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2518123 | 6.85216 | 55266.409 | 99.43 |
| ^3Au | 2 | 0.2888867 | 7.86101 | 63403.300 | 99.25 |
| ^3Au | 3 | 0.9159098 | 24.92317 | 201018.974 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7189919788
2 ^1Ag -108.5903910959
3 ^1Ag -108.5798937123
1 ^3Ag -108.7547985143
2 ^3Ag -108.6327714506
3 ^3Ag -108.5948129880
1 ^1B3u -108.8820793555
2 ^1B3u -108.6873154561
3 ^1B3u -108.6117631795
1 ^3B3u -108.9696622663
2 ^3B3u -108.7129252321
3 ^3B3u -108.6199950390
1 ^1B2u -108.8820793555
2 ^1B2u -108.6873154561
3 ^1B2u -108.6117631795
1 ^3B2u -108.9696622663
2 ^3B2u -108.7129252321
3 ^3B2u -108.6199950390
1 ^1B1g -108.5795158337
2 ^1B1g -108.5740034427
3 ^1B1g -108.1592366826
1 ^3B1g -108.5893226669
2 ^3B1g -108.5738772332
3 ^3B1g -108.1635207002
1 ^1B1u -109.0516270131
2 ^1B1u -108.8819759601
3 ^1B1u -108.7284422560
1 ^3B1u -109.1576949213
2 ^3B1u -109.1148208355
3 ^3B1u -108.7789196471
1 ^1B2g -109.0881927761
2 ^1B2g -108.6967874113
3 ^1B2g -108.5181833646
1 ^3B2g -109.1292671001
2 ^3B2g -108.7350883612
3 ^3B2g -108.5481425831
1 ^1B3g -109.0881927761
2 ^1B3g -108.6967874113
3 ^1B3g -108.5181833646
1 ^3B3g -109.1292671001
2 ^3B3g -108.7350883612
3 ^3B3g -108.5481425831
1 ^1Au -109.0756245389
2 ^1Au -109.0516270850
3 ^1Au -108.4427081473
1 ^3Au -109.1148210928
2 ^3Au -109.0777466917
3 ^3Au -108.4507235365
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3666333831
Total CCSD energy: -109.3300553135
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5359906 | 14.58505 | 117636.345 | 1.79 |
| ^1Ag | 2 | 0.6548425 | 17.81917 | 143721.314 | 90.96 |
| ^1Ag | 3 | 0.7037658 | 19.15044 | 154458.745 | 7.03 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6196798 | 16.86234 | 136003.992 | 98.38 |
| ^3Ag | 2 | 0.7099852 | 19.31968 | 155823.728 | 85.91 |
| ^3Ag | 3 | 0.7420482 | 20.19216 | 162860.754 | 92.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4618420 | 12.56736 | 101362.596 | 75.22 |
| ^1B3u | 2 | 0.6564479 | 17.86286 | 144073.662 | 55.21 |
| ^1B3u | 3 | 0.6616351 | 18.00401 | 145212.113 | 77.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3891704 | 10.58986 | 85413.021 | 97.22 |
| ^3B3u | 2 | 0.5733197 | 15.60082 | 125829.127 | 6.11 |
| ^3B3u | 3 | 0.6340855 | 17.25434 | 139165.684 | 95.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4618420 | 12.56736 | 101362.596 | 75.22 |
| ^1B2u | 2 | 0.6564479 | 17.86286 | 144073.662 | 55.21 |
| ^1B2u | 3 | 0.6616351 | 18.00401 | 145212.113 | 77.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3891704 | 10.58986 | 85413.021 | 97.22 |
| ^3B2u | 2 | 0.5733197 | 15.60082 | 125829.127 | 6.11 |
| ^3B2u | 3 | 0.6340855 | 17.25434 | 139165.684 | 95.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5991845 | 16.30464 | 131505.797 | 0.02 |
| ^1B1g | 2 | 0.6732414 | 18.31983 | 147759.401 | 19.96 |
| ^1B1g | 3 | 0.6818238 | 18.55337 | 149643.021 | 1.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5351211 | 14.56138 | 117445.496 | 0.66 |
| ^3B1g | 2 | 0.5934373 | 16.14825 | 130244.442 | 3.13 |
| ^3B1g | 3 | 0.6669502 | 18.14864 | 146378.637 | 2.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2868489 | 7.80556 | 62956.066 | 96.12 |
| ^1B1u | 2 | 0.4821382 | 13.11965 | 105817.108 | 96.44 |
| ^1B1u | 3 | 0.6492845 | 17.66793 | 142501.466 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1719243 | 4.67830 | 37733.032 | 99.42 |
| ^3B1u | 2 | 0.2232844 | 6.07588 | 49005.272 | 99.35 |
| ^3B1u | 3 | 0.5862487 | 15.95264 | 128666.726 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2731638 | 7.43316 | 59952.520 | 94.21 |
| ^1B2g | 2 | 0.6446573 | 17.54202 | 141485.921 | 94.40 |
| ^1B2g | 3 | 0.7723820 | 21.01758 | 169518.249 | 48.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2272558 | 6.18395 | 49876.893 | 98.71 |
| ^3B2g | 2 | 0.6061077 | 16.49303 | 133025.270 | 98.78 |
| ^3B2g | 3 | 0.7508809 | 20.43251 | 164799.310 | 45.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2731638 | 7.43316 | 59952.520 | 94.21 |
| ^1B3g | 2 | 0.6446573 | 17.54202 | 141485.921 | 94.40 |
| ^1B3g | 3 | 0.7723820 | 21.01758 | 169518.249 | 48.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2272558 | 6.18395 | 49876.893 | 98.71 |
| ^3B3g | 2 | 0.6061077 | 16.49303 | 133025.270 | 98.78 |
| ^3B3g | 3 | 0.7508809 | 20.43251 | 164799.310 | 45.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2673126 | 7.27395 | 58668.344 | 97.31 |
| ^1Au | 2 | 0.2868489 | 7.80556 | 62956.064 | 96.12 |
| ^1Au | 3 | 0.8909131 | 24.24298 | 195532.829 | 86.24 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2232843 | 6.07587 | 49005.236 | 99.35 |
| ^3Au | 2 | 0.2587219 | 7.04018 | 56782.895 | 98.96 |
| ^3Au | 3 | 0.7957430 | 21.65327 | 174645.406 | 3.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7940646810
2 ^1Ag -108.6752128195
3 ^1Ag -108.6262894828
1 ^3Ag -108.7103755256
2 ^3Ag -108.6200701631
3 ^3Ag -108.5880071133
1 ^1B3u -108.8682133378
2 ^1B3u -108.6736074002
3 ^1B3u -108.6684202376
1 ^3B3u -108.9408849513
2 ^3B3u -108.7567356204
3 ^3B3u -108.6959697951
1 ^1B2u -108.8682133378
2 ^1B2u -108.6736074002
3 ^1B2u -108.6684202376
1 ^3B2u -108.9408849513
2 ^3B2u -108.7567356204
3 ^3B2u -108.6959697951
1 ^1B1g -108.7308708081
2 ^1B1g -108.6568139416
3 ^1B1g -108.6482315363
1 ^3B1g -108.7949342548
2 ^3B1g -108.7366179674
3 ^3B1g -108.6631051635
1 ^1B1u -109.0432063680
2 ^1B1u -108.8479170879
3 ^1B1u -108.6807708555
1 ^3B1u -109.1581309661
2 ^3B1u -109.1067708646
3 ^3B1u -108.7438065704
1 ^1B2g -109.0568915305
2 ^1B2g -108.6853980181
3 ^1B2g -108.5576733347
1 ^3B2g -109.1027994670
2 ^3B2g -108.7239475790
3 ^3B2g -108.5791744000
1 ^1B3g -109.0568915305
2 ^1B3g -108.6853980181
3 ^1B3g -108.5576733347
1 ^3B3g -109.1027994670
2 ^3B3g -108.7239475790
3 ^3B3g -108.5791744000
1 ^1Au -109.0627426666
2 ^1Au -109.0432063754
3 ^1Au -108.4391421837
1 ^3Au -109.1067710255
2 ^3Au -109.0713334061
3 ^3Au -108.5343122852
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3300553135
Total CC3 energy: -109.3589589615
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4528089 | 12.32156 | 99380.067 | 1.06 |
| ^1Ag | 2 | 0.5914649 | 16.09458 | 129811.531 | 6.40 |
| ^1Ag | 3 | 0.6195703 | 16.85937 | 135979.964 | 2.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6118312 | 16.64877 | 134281.415 | 97.86 |
| ^3Ag | 2 | 0.6239404 | 16.97828 | 136939.079 | 14.22 |
| ^3Ag | 3 | 0.7213269 | 19.62830 | 158312.961 | 96.22 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4331530 | 11.78669 | 95066.087 | 52.41 |
| ^1B3u | 2 | 0.5643253 | 15.35607 | 123855.075 | 36.76 |
| ^1B3u | 3 | 0.6036169 | 16.42525 | 132478.598 | 9.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3835277 | 10.43632 | 84174.594 | 94.74 |
| ^3B3u | 2 | 0.4718614 | 12.84000 | 103561.598 | 3.49 |
| ^3B3u | 3 | 0.5225188 | 14.21846 | 114679.609 | 18.28 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4331530 | 11.78669 | 95066.087 | 52.41 |
| ^1B2u | 2 | 0.5643253 | 15.35607 | 123855.075 | 36.76 |
| ^1B2u | 3 | 0.6036169 | 16.42525 | 132478.598 | 9.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3835277 | 10.43632 | 84174.594 | 94.74 |
| ^3B2u | 2 | 0.4718614 | 12.84000 | 103561.598 | 3.49 |
| ^3B2u | 3 | 0.5225188 | 14.21846 | 114679.609 | 18.28 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5215901 | 14.19319 | 114475.803 | 0.02 |
| ^1B1g | 2 | 0.5695662 | 15.49868 | 125005.320 | 0.37 |
| ^1B1g | 3 | 0.5923084 | 16.11753 | 129996.658 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4551932 | 12.38644 | 99903.364 | 0.40 |
| ^3B1g | 2 | 0.5063914 | 13.77961 | 111140.074 | 1.29 |
| ^3B1g | 3 | 0.5531428 | 15.05178 | 121400.813 | 0.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2791799 | 7.59687 | 61272.915 | 95.89 |
| ^1B1u | 2 | 0.4382085 | 11.92426 | 96175.657 | 96.32 |
| ^1B1u | 3 | 0.6369050 | 17.33107 | 139784.479 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1742370 | 4.74123 | 38240.597 | 99.36 |
| ^3B1u | 2 | 0.2217114 | 6.03307 | 48660.028 | 99.32 |
| ^3B1u | 3 | 0.5784361 | 15.74005 | 126952.044 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2697893 | 7.34134 | 59211.916 | 92.82 |
| ^1B2g | 2 | 0.6278522 | 17.08473 | 137797.630 | 90.44 |
| ^1B2g | 3 | 0.6992550 | 19.02770 | 153468.730 | 32.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2248875 | 6.11950 | 49357.107 | 98.46 |
| ^3B2g | 2 | 0.5935999 | 16.15268 | 130280.123 | 97.98 |
| ^3B2g | 3 | 0.6539331 | 17.79443 | 143521.732 | 15.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2697893 | 7.34134 | 59211.916 | 92.82 |
| ^1B3g | 2 | 0.6278522 | 17.08473 | 137797.630 | 90.44 |
| ^1B3g | 3 | 0.6992550 | 19.02770 | 153468.730 | 32.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2248875 | 6.11950 | 49357.107 | 98.46 |
| ^3B3g | 2 | 0.5935999 | 16.15268 | 130280.123 | 97.98 |
| ^3B3g | 3 | 0.6539331 | 17.79443 | 143521.732 | 15.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2614380 | 7.11409 | 57379.014 | 97.34 |
| ^1Au | 2 | 0.2791784 | 7.59683 | 61272.572 | 95.89 |
| ^1Au | 3 | 0.8673731 | 23.60242 | 190366.382 | 72.65 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2217110 | 6.03306 | 48659.943 | 99.32 |
| ^3Au | 2 | 0.2521164 | 6.86044 | 55333.163 | 98.83 |
| ^3Au | 3 | 0.6872437 | 18.70085 | 150832.563 | 2.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9061500561
2 ^1Ag -108.7674941029
3 ^1Ag -108.7393886526
1 ^3Ag -108.7471278094
2 ^3Ag -108.7350186039
3 ^3Ag -108.6376320297
1 ^1B3u -108.9258059927
2 ^1B3u -108.7946337103
3 ^1B3u -108.7553420476
1 ^3B3u -108.9754312869
2 ^3B3u -108.8870975995
3 ^3B3u -108.8364402098
1 ^1B2u -108.9258059927
2 ^1B2u -108.7946337103
3 ^1B2u -108.7553420476
1 ^3B2u -108.9754312869
2 ^3B2u -108.8870975995
3 ^3B2u -108.8364402098
1 ^1B1g -108.8373688218
2 ^1B1g -108.7893928109
3 ^1B1g -108.7666506026
1 ^3B1g -108.9037657380
2 ^3B1g -108.8525675195
3 ^3B1g -108.8058161544
1 ^1B1u -109.0797790172
2 ^1B1u -108.9207504191
3 ^1B1u -108.7220540051
1 ^3B1u -109.1847219812
2 ^3B1u -109.1372475607
3 ^3B1u -108.7805228842
1 ^1B2g -109.0891696203
2 ^1B2g -108.7311067560
3 ^1B2g -108.6597039701
1 ^3B2g -109.1340714318
2 ^3B2g -108.7653590406
3 ^3B2g -108.7050258289
1 ^1B3g -109.0891696203
2 ^1B3g -108.7311067560
3 ^1B3g -108.6597039701
1 ^3B3g -109.1340714318
2 ^3B3g -108.7653590406
3 ^3B3g -108.7050258289
1 ^1Au -109.0975209369
2 ^1Au -109.0797805805
3 ^1Au -108.4915858953
1 ^3Au -109.1372479468
2 ^3Au -109.1068425182
3 ^3Au -108.6717152312
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11310.074 2923.916
Date and time (Linux) : Wed Oct 9 09:22:23 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 8 minutes 31 seconds
Total wall time used in DALTON: 48 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 09:22:23 2019
Host name : nazare070.cluster
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