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BSE-PES/Data/diatomics/N2/TZ/n2_n2-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:36:22 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.488899 0.000000 1.000000 0.000000
IC 16.488899 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30649.65 MHz ( 1.022362 cm-1)
@ Nuclear repulsion energy : 16.896551724138 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.35 seconds
Total CPU time used in HERMIT: 0.37 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.671134 -1.199885 -0.536145
Huckel EHT eigenvalues for symmetry : 2
-0.584867
Huckel EHT eigenvalues for symmetry : 3
-0.584867
Huckel EHT eigenvalues for symmetry : 5
-15.672350 -0.862439 -0.335647
Huckel EHT eigenvalues for symmetry : 6
-0.432533
Huckel EHT eigenvalues for symmetry : 7
-0.432533
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:36:22 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.539371274 1.68D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011745
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.669989287 2.78D-01 -1.31D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011625
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.674355772 6.72D-02 -4.37D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012285
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.674804151 1.37D-02 -4.48D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011699
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.674825049 2.93D-03 -2.09D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011777
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.674825970 4.65D-04 -9.21D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011740
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.674825991 5.16D-05 -2.16D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011742
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.674825992 7.93D-06 -3.25D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011742
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.674825992 6.07D-07 -7.33D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.674825991772 6.07D-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 -15.79114191 -1.21992594 -0.57254184 0.38649870 0.59450782
1.09725550 1.61968228 1.83601919 2.76804468 3.83687445
3.91288882 4.72376754 5.42881263 6.03831388 8.18827734
11.67035566
2 B3u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912
4.12340285 4.90864344 5.44565308
3 B2u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912
4.12340285 4.90864344 5.44565308
4 B1g 1.09725550 3.91288882 4.72376754
5 B1u -15.79043846 -0.89874031 0.24896851 0.51035832 0.79401412
1.36915074 1.86953431 1.93825540 3.84630639 4.48695798
4.87435120 4.91594889 5.90665912 8.72278891 8.84158736
11.75845257
6 B2g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718
4.83168219 5.45569801 5.81576311
7 B3g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718
4.83168219 5.45569801 5.81576311
8 Au 1.36915074 4.48695798 4.87435120
E(LUMO) : -0.00419736 au (symmetry 7)
- E(HOMO) : -0.48037471 au (symmetry 2)
------------------------------------------
gap : 0.47617735 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.152 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.674825991772
@ Nuclear repulsion: 16.896551724138
@ Electronic energy: -125.571377715910
@ Final gradient norm: 0.000000607262
Date and time (Linux) : Wed Oct 9 08:36:22 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0056 0.0020 -0.0202 -0.0330 0.0000 0.1420
2 N :s -0.0098 0.6489 0.2048 0.2408 -0.1017 0.0000 0.6909
3 N :s 0.0025 0.0051 -0.0027 0.5734 -0.0681 0.0000 -0.5460
4 N :s 0.0005 -0.0757 0.1204 -2.3016 0.0817 -0.0000 1.1202
5 N :pz -0.0033 -0.1476 0.6617 0.0950 -0.0092 -0.0000 -0.0615
6 N :pz 0.0024 -0.0010 -0.0144 0.0780 1.1077 0.0000 0.7492
7 N :pz 0.0008 0.0281 -0.0329 -0.0970 -1.0633 0.0000 -0.5567
8 N :dxx 0.0007 -0.0011 0.0020 0.0628 0.0007 0.0075 -0.0706
9 N :dyy 0.0007 -0.0011 0.0020 0.0628 0.0007 -0.0075 -0.0706
10 N :dzz 0.0009 0.0049 -0.0062 0.0627 -0.0110 -0.0000 -0.0521
11 N :dxx 0.0014 -0.0021 -0.0014 0.4154 -0.0408 -0.3341 -0.6701
12 N :dyy 0.0014 -0.0021 -0.0014 0.4154 -0.0408 0.3341 -0.6701
13 N :dzz 0.0015 0.0116 -0.0212 0.4289 -0.0900 0.0000 -0.0151
14 N :fxxz -0.0000 0.0007 0.0001 -0.0033 -0.0714 0.0073 -0.0487
15 N :fyyz -0.0000 0.0007 0.0001 -0.0033 -0.0714 -0.0073 -0.0487
16 N :fzzz -0.0001 -0.0014 0.0020 -0.0055 -0.0741 -0.0000 -0.0375
Orbital 8 9 10 11 12 13
1 N :s 0.5563 0.0095 0.1835 0.0000 -0.0000 0.0237
2 N :s 2.7250 -0.0566 0.4466 0.0000 -0.0000 0.2039
3 N :s -0.7944 0.0269 -0.1991 -0.0000 0.0000 0.1183
4 N :s 0.5942 -0.0127 -0.2460 -0.0000 -0.0000 -0.2731
5 N :pz 0.2083 3.1859 0.1651 -0.0000 -0.0000 0.6527
6 N :pz -0.6696 -4.6732 0.7415 0.0000 0.0000 -3.3053
7 N :pz 0.1524 -0.2862 -0.1483 -0.0000 -0.0000 0.3837
8 N :dxx -0.1156 -0.0020 -0.1304 -0.0176 -0.4105 -0.2093
9 N :dyy -0.1156 -0.0020 -0.1304 0.0176 0.4105 -0.2093
10 N :dzz -0.1216 -0.0134 0.1815 -0.0000 0.0000 0.3773
11 N :dxx -0.6080 0.0687 0.0707 -0.0244 0.1924 0.2001
12 N :dyy -0.6080 0.0687 0.0707 0.0244 -0.1924 0.2001
13 N :dzz -0.8175 -0.0021 -0.1404 0.0000 0.0000 -0.2293
14 N :fxxz 0.0542 0.2751 0.0536 -0.3399 0.0252 0.3944
15 N :fyyz 0.0542 0.2751 0.0536 0.3399 -0.0252 0.3944
16 N :fzzz 0.0276 0.3418 -0.2727 -0.0000 -0.0000 0.4623
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338
2 N :px -0.0217 -1.1112 0.0544 4.7491 -0.7819 0.0000 -0.4532
3 N :px 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078
4 N :dxz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217
5 N :dxz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815
6 N :fxxx 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289
7 N :fxyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289
8 N :fxzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224
Orbital 8
1 N :px -0.8490
2 N :px 4.8310
3 N :px -0.2406
4 N :dxz 0.0448
5 N :dxz 0.0210
6 N :fxxx -0.6942
7 N :fxyy -0.6942
8 N :fxzz -0.6707
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338
2 N :py -0.0217 -1.1112 0.0544 4.7491 -0.7819 -0.0000 -0.4532
3 N :py 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078
4 N :dyz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217
5 N :dyz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815
6 N :fxxy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289
7 N :fyyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289
8 N :fyzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224
Orbital 8
1 N :py -0.8490
2 N :py 4.8310
3 N :py -0.2406
4 N :dyz 0.0448
5 N :dyz 0.0210
6 N :fxxy -0.6942
7 N :fyyy -0.6942
8 N :fyzz -0.6707
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0149 0.0353 0.8210
2 N :dxy 0.6683 0.0488 -0.3847
3 N :fxyz -0.0145 0.6799 -0.0503
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7043 0.0008 0.0174 0.0234 -0.1736 0.0000 -0.4251
2 N :s -0.0117 0.7158 -0.3169 0.0057 -0.8360 0.0000 -1.9962
3 N :s 0.0033 0.0143 -0.0733 -0.4611 -0.7289 -0.0000 0.7228
4 N :s -0.0017 -0.0150 -0.6678 1.8112 7.3803 0.0000 0.5352
5 N :pz -0.0046 0.2019 0.6329 -0.5336 0.2463 -0.0000 -0.7782
6 N :pz 0.0064 -0.0166 -0.1169 -0.2315 0.4421 0.0000 0.2455
7 N :pz 0.0027 -0.0209 0.9055 0.7237 -3.2432 0.0000 -0.8738
8 N :dxx 0.0009 0.0021 -0.0148 -0.0523 -0.0560 -0.0052 0.1076
9 N :dyy 0.0009 0.0021 -0.0148 -0.0523 -0.0560 0.0052 0.1076
10 N :dzz 0.0010 -0.0007 0.0025 -0.0439 -0.0864 -0.0000 0.0694
11 N :dxx 0.0018 0.0048 -0.0405 -0.3053 -0.6240 0.3834 0.4269
12 N :dyy 0.0018 0.0048 -0.0405 -0.3053 -0.6240 -0.3834 0.4269
13 N :dzz 0.0006 0.0018 -0.0741 -0.4930 -0.4522 -0.0000 1.2688
14 N :fxxz -0.0004 0.0008 0.0083 0.0121 -0.0177 0.0059 -0.0222
15 N :fyyz -0.0004 0.0008 0.0083 0.0121 -0.0177 -0.0059 -0.0222
16 N :fzzz -0.0001 0.0007 0.0114 0.0268 -0.0351 -0.0000 -0.0631
Orbital 8 9 10 11 12
1 N :s 0.2160 0.0405 -0.0000 0.0000 0.0285
2 N :s 1.2770 0.2780 -0.0000 0.0000 0.1868
3 N :s -0.9455 -0.2002 -0.0000 -0.0000 -0.2096
4 N :s 5.8355 0.1746 0.0000 0.0000 2.4980
5 N :pz -0.3675 -2.5505 -0.0000 -0.0000 0.3273
6 N :pz 0.1815 4.1314 0.0000 -0.0000 0.2434
7 N :pz -2.2909 0.7703 -0.0000 -0.0000 -1.5045
8 N :dxx -0.1048 -0.0043 -0.1460 0.3928 0.1985
9 N :dyy -0.1048 -0.0043 0.1460 -0.3928 0.1985
10 N :dzz -0.1251 -0.0550 -0.0000 -0.0000 -0.5041
11 N :dxx -1.0905 -0.1293 0.0429 -0.2385 -0.3950
12 N :dyy -1.0905 -0.1293 -0.0429 0.2385 -0.3950
13 N :dzz -0.1516 -0.6812 -0.0000 0.0000 0.4962
14 N :fxxz -0.0140 -0.0425 0.3418 0.1447 -0.1004
15 N :fyyz -0.0140 -0.0425 -0.3418 -0.1447 -0.1004
16 N :fzzz -0.0262 -0.2951 -0.0000 0.0000 -0.2022
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177
2 N :px -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857
3 N :px 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988
4 N :dxz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786
5 N :dxz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096
6 N :fxxx 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420
7 N :fxyy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420
8 N :fxzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488
Orbital 8
1 N :px -1.4921
2 N :px 5.5932
3 N :px -0.1134
4 N :dxz 0.2103
5 N :dxz -0.5259
6 N :fxxx -0.7676
7 N :fxyy -0.7676
8 N :fxzz -0.3617
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177
2 N :py -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857
3 N :py 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988
4 N :dyz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786
5 N :dyz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096
6 N :fxxy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420
7 N :fyyy 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420
8 N :fyzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488
Orbital 8
1 N :py -1.4921
2 N :py 5.5932
3 N :py -0.1134
4 N :dyz 0.2103
5 N :dyz -0.5259
6 N :fxxy -0.7676
7 N :fyyy -0.7676
8 N :fyzz -0.3617
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0104 -0.2921 0.7856
2 N :dxy 0.7668 0.0858 -0.4770
3 N :fxyz 0.0118 0.6836 0.2894
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:36:22 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.2576108896677880
Iter. 1: Coupled cluster CC2 energy : -109.2553242965266946
Iter. 2: Coupled cluster CC2 energy : -109.2860501466434471
Iter. 3: Coupled cluster CC2 energy : -109.2955186465364079
Iter. 4: Coupled cluster CC2 energy : -109.2957123648716902
Iter. 5: Coupled cluster CC2 energy : -109.2957787780406989
Iter. 6: Coupled cluster CC2 energy : -109.2957869143538403
Iter. 7: Coupled cluster CC2 energy : -109.2957932955658862
Iter. 8: Coupled cluster CC2 energy : -109.2957944568654227
Iter. 9: Coupled cluster CC2 energy : -109.2957937533020782
Iter. 10: Coupled cluster CC2 energy : -109.2957939077280400
Iter. 11: Coupled cluster CC2 energy : -109.2957938172412611
Iter. 12: Coupled cluster CC2 energy : -109.2957938163537790
CC2 energy converged to within 0.10D-07 is -109.295793816354
Final 2-norm of the CC vector function: 1.07595532D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6748259918
Total MP2 energy: -109.2576108897
Total CC2 energy: -109.2957938164
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6293528706 17.1255627652
2 0.6509375561 17.7129119352
3 0.7362647992 20.0347843317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.666440945767320
@@ 1 2 -108.644856260271823
@@ 1 3 -108.559529017138502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9651 %
Double Excitation Contribution : 8.0349 %
||T1||/||T2|| : 3.3832
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 | | 0.938593 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | 0.072296 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | 0.072295 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.069494 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.116034 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.116033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1059 %
Double Excitation Contribution : 13.8941 %
||T1||/||T2|| : 2.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.906894 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | 0.092745 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.074845 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.104248 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.176438 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.104248 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.176438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.185586
Printed all double excitations greater than 0.074550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9512 %
Double Excitation Contribution : 28.0488 %
||T1||/||T2|| : 1.6016
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 | | -0.273853 |
| 2 2 | 1 1 | 40 | | -0.532929 |
| 3 3 | 1 1 | 47 | | -0.532920 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.211025 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.358004 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.211015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.169648
Printed all double excitations greater than 0.105922
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5909115674 16.0795216957
2 0.6172289972 16.7956553871
3 0.7270272538 19.7834179345
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.704882248915723
@@ 1 2 -108.678564819198058
@@ 1 3 -108.568766562544909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3483 %
Double Excitation Contribution (+/-): 1.2371 % / 2.4146 %
||T1||/||T2|| : 5.1366
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 | | 0.663554 |
| 5 5 | 1 2 | 68 | | 0.693875 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.050942 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.067967 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.050942 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.067967 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.039823 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.039823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196314
Printed all double excitations greater than 0.038219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9046 %
Double Excitation Contribution (+/-): 1.1670 % / 1.9284 %
||T1||/||T2|| : 5.5952
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 | | -0.716132 |
| 5 5 | 1 2 | 68 | | 0.615055 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.037249 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.039512 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.037249 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.039512 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.041164 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.041164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9425 %
Double Excitation Contribution (+/-): 3.9472 % / 1.1103 %
||T1||/||T2|| : 4.3327
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 | | -0.659241 |
| 3 3 | 1 1 | 47 | | -0.659241 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.177908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044978
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
1 7.52005707D-01 1.24596544D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 7.52005707D-01-1.24596544D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.75200571
2 0.75200571
3 1.04454811
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00124597
2 -0.00124597
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4573724096 12.4457363660
2 0.6599371122 17.9578023143
3 0.7434630773 20.2306594422
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.838421406704185
@@ 2 2 -108.635856704161284
@@ 2 3 -108.552330739060395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3104 %
Double Excitation Contribution : 18.6896 %
||T1||/||T2|| : 2.0858
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 | | 0.882444 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.108661 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.243479 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.199982 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.145696 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.102301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.180345
Printed all double excitations greater than 0.086463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3481 %
Double Excitation Contribution : 4.6519 %
||T1||/||T2|| : 4.5273
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 | | 0.974472 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.064214 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.045795 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.079174 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.047054 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.085332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0856 %
Double Excitation Contribution : 9.9144 %
||T1||/||T2|| : 3.0144
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 | | -0.913371 |
| 6 5 | 1 2 | 46 | | 0.223519 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.113886 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.099676 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.107629 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.092880 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.093478 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.090453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.189827
Printed all double excitations greater than 0.062974
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3899558761 10.6112391688
2 0.6368257232 17.3289094275
3 0.7302085316 19.8699849057
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.905837940280577
@@ 2 2 -108.658968093199249
@@ 2 3 -108.565585284791297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9588 %
Double Excitation Contribution (+/-): 1.0216 % / 3.0197 %
||T1||/||T2|| : 4.8729
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 | | 0.967959 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.055072 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.070950 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.069630 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.089712 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.047947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5974 %
Double Excitation Contribution (+/-): 0.4427 % / 0.9599 %
||T1||/||T2|| : 8.3842
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 | | 0.979661 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.033991 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.036966 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.033997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4711 %
Double Excitation Contribution (+/-): 1.2757 % / 3.2532 %
||T1||/||T2|| : 4.5913
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 | | -0.945810 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.094823 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.068267 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.070790 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.053667 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.045135 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.045360 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.047320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042563
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4573723131 12.4457337385
2 0.6599367682 17.9577929541
3 0.7434619446 20.2306286188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.838421503261642
@@ 3 2 -108.635857048140963
@@ 3 3 -108.552331871799296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3105 %
Double Excitation Contribution : 18.6895 %
||T1||/||T2|| : 2.0858
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 | | 0.882444 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.145696 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.199982 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.243470 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.108662 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.102314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.180345
Printed all double excitations greater than 0.086463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3481 %
Double Excitation Contribution : 4.6519 %
||T1||/||T2|| : 4.5273
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 | | 0.974472 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.045791 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.064209 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.047051 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.079180 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.085339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0858 %
Double Excitation Contribution : 9.9142 %
||T1||/||T2|| : 3.0144
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 | | -0.913369 |
| 7 5 | 1 2 | 46 | | 0.223532 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.099676 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.113881 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.092877 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.107625 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.090453 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.093479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.189827
Printed all double excitations greater than 0.062974
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3899567647 10.6112633504
2 0.6368253259 17.3288986175
3 0.7302066462 19.8699336015
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.905837051620509
@@ 3 2 -108.658968490459898
@@ 3 3 -108.565587170188422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9588 %
Double Excitation Contribution (+/-): 1.0215 % / 3.0197 %
||T1||/||T2|| : 4.8729
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 | | 0.967958 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.089710 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.070950 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.055076 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.047945 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.069629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5974 %
Double Excitation Contribution (+/-): 0.4427 % / 0.9599 %
||T1||/||T2|| : 8.3842
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 | | 0.979661 |
+-----------------------------------------------------------------------------+
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.036971 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.034001 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.033995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4708 %
Double Excitation Contribution (+/-): 1.2759 % / 3.2533 %
||T1||/||T2|| : 4.5912
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 | | 0.945808 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.070796 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.094813 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | 0.045135 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.053666 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.047319 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.045360 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.068279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042564
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7399620604 20.1353919261
2 0.7479746471 20.3534255016
3 0.9517848839 25.8993841623
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.555831755963283
@@ 4 2 -108.547819169252335
@@ 4 3 -108.344008932408130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0739 %
Double Excitation Contribution : 25.9261 %
||T1||/||T2|| : 1.6903
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 | | -0.602618 |
| 3 2 | 1 1 | 10 | | -0.602627 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.241883 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.207689 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.241881 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.207686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.172132
Printed all double excitations greater than 0.101835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7648 %
Double Excitation Contribution : 24.2352 %
||T1||/||T2|| : 1.7681
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 | | 0.609701 |
| 3 2 | 1 1 | 10 | | -0.609714 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.217598 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.217597 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.217593 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.217593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.174086
Printed all double excitations greater than 0.098459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0166 %
Double Excitation Contribution : 99.9834 %
||T1||/||T2|| : 0.0129
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 | | -0.009112 |
| 3 2 | 5 1 | 14 | | 0.009112 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499965 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499959 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499944 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002577
Printed all double excitations greater than 0.199983
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7395326532 20.1237071628
2 0.7471832288 20.3318899143
3 0.9522100148 25.9109525614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.556261163125910
@@ 4 2 -108.548610587548126
@@ 4 3 -108.343583801550821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4984 %
Double Excitation Contribution (+/-): 0.5243 % / 5.9773 %
||T1||/||T2|| : 3.7922
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 | | 0.677688 |
| 3 2 | 1 1 | 10 | | 0.677700 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.115436 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.096338 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.115433 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.096336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9637 %
Double Excitation Contribution (+/-): 0.5393 % / 7.4970 %
||T1||/||T2|| : 3.3828
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 | | -0.671677 |
| 3 2 | 1 1 | 10 | | 0.671749 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.139189 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.099691 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.139176 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.099681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191795
Printed all double excitations greater than 0.056697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0653 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9345 %
||T1||/||T2|| : 0.0256
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 | | 0.011223 |
| 2 3 | 2 1 | 18 | | 0.010949 |
| 2 3 | 5 1 | 21 | | 0.008107 |
| 3 2 | 1 1 | 10 | | 0.011229 |
| 3 2 | 2 1 | 11 | | 0.010953 |
| 3 2 | 5 1 | 14 | | 0.008107 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.444124 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.550038 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.444033 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.549897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005112
Printed all double excitations greater than 0.199935
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2709820742 7.3737973351
2 0.3672044245 9.9921406781
3 0.5455260152 14.8445179956
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.024811742153446
@@ 5 2 -108.928589391874198
@@ 5 3 -108.750267801174772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0302 %
Double Excitation Contribution : 2.9698 %
||T1||/||T2|| : 5.7160
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 | | 0.692354 |
| 7 3 | 1 1 | 51 | | -0.692354 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.038009 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.038009 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044448 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.044448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1777 %
Double Excitation Contribution : 3.8223 %
||T1||/||T2|| : 5.0162
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 | | 0.587222 |
| 6 2 | 1 1 | 43 | | -0.533930 |
| 7 3 | 1 1 | 51 | | -0.533930 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.047162 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.060926 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.060926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5345 %
Double Excitation Contribution : 6.4655 %
||T1||/||T2|| : 3.8035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.201485 |
| 5 1 | 1 3 | 29 | | 0.824167 |
| 6 2 | 1 1 | 43 | | 0.287113 |
| 7 3 | 1 1 | 51 | | 0.287113 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.082345 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.065591 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.105685 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.105685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193426
Printed all double excitations greater than 0.050855
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1538340772 4.1860381787
2 0.2001868257 5.4473606288
3 0.3954520612 10.7607979728
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.141959739173956
@@ 5 2 -109.095606990620468
@@ 5 3 -108.900341755193750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3381 %
Double Excitation Contribution (+/-): 0.2306 % / 0.4313 %
||T1||/||T2|| : 12.2505
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 | | 0.693604 |
| 7 3 | 1 1 | 51 | | 0.693604 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.016539 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.016539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3004 %
Double Excitation Contribution (+/-): 0.1742 % / 0.5254 %
||T1||/||T2|| : 11.9142
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 | | -0.697367 |
| 7 3 | 1 1 | 51 | | 0.697367 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.017024 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.017024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5061 %
Double Excitation Contribution (+/-): 0.4937 % / 1.0001 %
||T1||/||T2|| : 8.1204
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 | | 0.951923 |
| 5 1 | 2 3 | 30 | | -0.243031 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044960 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044960 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036705 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024445
*******************************************************************************
--------------------------
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 0.2360098980 6.4221560117
2 0.4739959517 12.8980859551
3 0.7189963941 19.5648871252
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.059783918359713
@@ 6 2 -108.821797864674906
@@ 6 3 -108.576797422262786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8821 %
Double Excitation Contribution : 6.1179 %
||T1||/||T2|| : 3.9173
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 | | 0.959326 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.078860 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049725 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.127796 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2772 %
Double Excitation Contribution : 2.7228 %
||T1||/||T2|| : 5.9772
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 | | 0.956262 |
| 5 2 | 2 1 | 26 | | -0.202384 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.033413 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2399 %
Double Excitation Contribution : 17.7601 %
||T1||/||T2|| : 2.1519
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 | | -0.184530 |
| 6 1 | 1 2 | 9 | | -0.842754 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.278222 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.191437 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.090395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.181372
Printed all double excitations greater than 0.084285
*******************************************************************************
--------------------------
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 0.2003983794 5.4531172967
2 0.4275041516 11.6329797208
3 0.7016073599 19.0917074358
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.095395436961624
@@ 6 2 -108.868289664743031
@@ 6 3 -108.594186456415798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3192 %
Double Excitation Contribution (+/-): 0.5259 % / 1.1548 %
||T1||/||T2|| : 7.6483
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 | | 0.979674 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.029584 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040895 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052096 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026004 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.040890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2549 %
Double Excitation Contribution (+/-): 0.1763 % / 0.5688 %
||T1||/||T2|| : 11.5420
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 | | 0.954485 |
| 5 2 | 2 1 | 26 | | -0.226356 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008196 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008446 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.005022 |
| 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.004286 |
| 5 2 1 1 | 14 3 1 2 | 14 10 | (-) 770 | 0.003714 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008446 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005048 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.014418 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004071 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005048 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011920 |
| 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.004074 |
| 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.003844 |
| 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.005981 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.006136 |
| 6 2 2 1 | 1 7 1 3 | 43 21 | (-) 1723 | 0.003585 |
| 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.005096 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006219 |
| 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003842 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003753 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.007022 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007775 |
| 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.006458 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004808 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016849 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.003966 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | -0.004856 |
| 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.004715 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004444 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | -0.003995 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | -0.007302 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.010041 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.004840 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.004654 |
| 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.004158 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004465 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004660 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004904 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006453 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008622 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | 0.003587 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.004180 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.009884 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.010644 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.009260 |
| 1 1 5 2 | 12 6 1 1 | 70 27 | (-) 2254 | -0.004233 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | -0.004883 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | 0.003492 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | 0.004009 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.004775 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.003455 |
| 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.003814 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.009399 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.011275 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.010422 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.011746 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.009332 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.009158 |
| 1 1 5 2 | 3 11 2 1 | 74 32 | (+) 2678 | -0.004034 |
| 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | -0.005703 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.011359 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.003951 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | -0.004776 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | -0.005041 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.004006 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009427 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.005642 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.006723 |
| 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003735 |
| 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.004819 |
| 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004480 |
| 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.003665 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004781 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004283 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004579 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.004626 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005043 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003777 |
| 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003956 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.004132 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005093 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005413 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003851 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.007129 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009215 |
| 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | 0.003491 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | -0.004364 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011290 |
| 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.007645 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.007072 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.005591 |
| 2 1 5 1 | 4 10 2 3 | 52 36 | (+) 6429 | 0.003578 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.004299 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008061 |
| 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | -0.003548 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.006018 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.007497 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004046 |
| 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.003507 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008700 |
| 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.003458 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | 0.005811 |
| 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.004596 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005811 |
| 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.003870 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004130 |
| 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.003787 |
| 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.004239 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005043 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003777 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005226 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.006362 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007899 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.005211 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | -0.007602 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | -0.004910 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003935 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006938 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | -0.004116 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005583 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.010803 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.003820 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | -0.004841 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.005436 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003994 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.003814 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.003467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.003453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6109 %
Double Excitation Contribution (+/-): 0.5840 % / 2.8051 %
||T1||/||T2|| : 5.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.943576 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.046859 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.049916 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.098888 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.049189 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.045563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036819
*******************************************************************************
--------------------------
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 0.2360098980 6.4221560117
2 0.4739959517 12.8980859551
3 0.7189963941 19.5648871252
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.059783918359727
@@ 7 2 -108.821797864674892
@@ 7 3 -108.576797422262786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8821 %
Double Excitation Contribution : 6.1179 %
||T1||/||T2|| : 3.9173
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 | | 0.959326 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.078860 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049725 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106323 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.127796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2772 %
Double Excitation Contribution : 2.7228 %
||T1||/||T2|| : 5.9772
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 | | 0.956262 |
| 5 3 | 2 1 | 29 | | -0.202384 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.033413 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2399 %
Double Excitation Contribution : 17.7601 %
||T1||/||T2|| : 2.1519
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 | | -0.184530 |
| 7 1 | 1 2 | 9 | | -0.842754 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.191437 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.278222 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.090395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.181372
Printed all double excitations greater than 0.084285
*******************************************************************************
--------------------------
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 0.2003983794 5.4531172967
2 0.4275041516 11.6329797208
3 0.7016073599 19.0917074358
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.095395436961610
@@ 7 2 -108.868289664743031
@@ 7 3 -108.594186456415798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3192 %
Double Excitation Contribution (+/-): 0.5259 % / 1.1548 %
||T1||/||T2|| : 7.6483
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 | | 0.979674 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.029584 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.040890 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052096 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040895 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2549 %
Double Excitation Contribution (+/-): 0.1763 % / 0.5688 %
||T1||/||T2|| : 11.5420
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 | | 0.954485 |
| 5 3 | 2 1 | 29 | | -0.226356 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008196 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008446 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008446 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.005022 |
| 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.004286 |
| 5 3 1 1 | 3 3 2 2 | 17 10 | (-) 773 | 0.003714 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005048 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.014418 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004071 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007775 |
| 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.006458 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005048 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011920 |
| 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.004074 |
| 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.003844 |
| 6 3 2 1 | 4 7 1 3 | 46 21 | (-) 1726 | 0.003585 |
| 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.005981 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.006136 |
| 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.005096 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006219 |
| 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003842 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003753 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.007022 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004808 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.005436 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.010041 |
| 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.004654 |
| 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.004158 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004660 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016849 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.003966 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | -0.004856 |
| 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.004715 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | -0.003995 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | -0.007302 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004444 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004904 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | 0.004009 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.003455 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.011275 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.011746 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.009158 |
| 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | -0.005703 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006453 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.003814 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | 0.003587 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.004180 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.009884 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.010644 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.009260 |
| 1 1 5 3 | 6 8 2 1 | 77 32 | (-) 2681 | -0.004233 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008622 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | -0.004883 |
| 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.003787 |
| 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.004239 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005043 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003777 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005226 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.011359 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004283 |
| 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.003665 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004781 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | -0.004364 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005811 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011290 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004579 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.004626 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005043 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003777 |
| 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003956 |
| 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.007645 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.007072 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.005591 |
| 7 2 1 2 | 4 2 3 1 | 20 41 | (+) 8267 | 0.003578 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005093 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005413 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003851 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.007129 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.004299 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008061 |
| 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | -0.003548 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.006362 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.007497 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | -0.005811 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | -0.004776 |
| 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.004819 |
| 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004480 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.003951 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | -0.005041 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.004006 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009427 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.006018 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.004132 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.005642 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.006723 |
| 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003735 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007899 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009215 |
| 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | 0.003491 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008700 |
| 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.004596 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004046 |
| 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.003507 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.003458 |
| 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.003870 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004130 |
| 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.003467 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003994 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006938 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | 0.004116 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003935 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.010803 |
| 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.004840 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005583 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | -0.003492 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.004775 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.003820 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | -0.004841 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004465 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.003814 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.005211 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.009399 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.010422 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.009332 |
| 4 1 5 2 | 2 9 2 1 | 30 30 | (+) 11431 | 0.004034 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | -0.004910 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | -0.007602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.003453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6109 %
Double Excitation Contribution (+/-): 0.5840 % / 2.8051 %
||T1||/||T2|| : 5.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.943576 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.046859 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.049189 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.098888 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.049916 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.045563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036819
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421001975 6.5878814910
2 0.2709821992 7.3738007355
3 0.8801699832 23.9506435838
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.053693618871534
@@ 8 2 -109.024811617189599
@@ 8 3 -108.415623833122183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5479 %
Double Excitation Contribution : 2.4521 %
||T1||/||T2|| : 6.3073
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 | | -0.693132 |
| 7 2 | 1 1 | 10 | | 0.693136 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.035218 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.032080 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.032079 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.035220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0303 %
Double Excitation Contribution : 2.9697 %
||T1||/||T2|| : 5.7161
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 | | 0.692356 |
| 7 2 | 1 1 | 10 | | 0.692352 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.036966 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.036963 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.044446 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.044445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8705 %
Double Excitation Contribution : 8.1295 %
||T1||/||T2|| : 3.3617
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 | | 0.672549 |
| 7 2 | 2 1 | 11 | | 0.672604 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.089302 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.104608 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.104610 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.089297 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.060754 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.060759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057024
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2001858563 5.4473342496
2 0.2388481835 6.4993896880
3 0.8752408528 23.8165151218
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.095607960037938
@@ 8 2 -109.056945632894113
@@ 8 3 -108.420552963555096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3004 %
Double Excitation Contribution (+/-): 0.1742 % / 0.5254 %
||T1||/||T2|| : 11.9140
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 | | 0.697365 |
| 7 2 | 1 1 | 10 | | 0.697369 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017832 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0817 %
Double Excitation Contribution (+/-): 0.2091 % / 0.7092 %
||T1||/||T2|| : 10.3875
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 | | 0.698449 |
| 7 2 | 1 1 | 10 | | -0.698439 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.020608 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.020605 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.022055 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.022055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8556 %
Double Excitation Contribution (+/-): 0.4308 % / 1.7136 %
||T1||/||T2|| : 6.7552
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 | | 0.691732 |
| 7 2 | 2 1 | 11 | | 0.691744 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.039274 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.046945 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.046946 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.039273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029288
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 : -109.2957938163537790
Iter. 1: Coupled cluster CCSD energy : -109.0730716694803988
Iter. 2: Coupled cluster CCSD energy : -109.1588578117468558
Iter. 3: Coupled cluster CCSD energy : -109.1644303402979119
Iter. 4: Coupled cluster CCSD energy : -109.1709699269145801
Iter. 5: Coupled cluster CCSD energy : -109.1730007626698722
Iter. 6: Coupled cluster CCSD energy : -109.1735194292914031
Iter. 7: Coupled cluster CCSD energy : -109.1736777101202875
Iter. 8: Coupled cluster CCSD energy : -109.1737271828714597
Iter. 9: Coupled cluster CCSD energy : -109.1737262541220446
Iter. 10: Coupled cluster CCSD energy : -109.1737269517416564
Iter. 11: Coupled cluster CCSD energy : -109.1737258203935284
Iter. 12: Coupled cluster CCSD energy : -109.1737263592053608
Iter. 13: Coupled cluster CCSD energy : -109.1737260180115641
Iter. 14: Coupled cluster CCSD energy : -109.1737260662656723
Iter. 15: Coupled cluster CCSD energy : -109.1737260639371527
CCSD energy converged to within 0.10D-07 is -109.173726063937
Final 2-norm of the CC vector function: 9.85546239D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.2957938164
Total CCSD energy: -109.1737260639
+--------------------------------------------+
! 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 0.3163446715 8.6081763993
2 0.3777140158 10.2781212056
3 0.4546872835 12.3726703681
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.857381392423449
@@ 1 2 -108.796012048131828
@@ 1 3 -108.719038780387365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9853 %
Double Excitation Contribution : 99.0147 %
||T1||/||T2|| : 0.0998
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 | | -0.060570 |
| 2 2 | 2 1 | 41 | | 0.023253 |
| 3 3 | 1 1 | 47 | | -0.060571 |
| 3 3 | 2 1 | 48 | | 0.023252 |
| 5 5 | 1 2 | 68 | | 0.030152 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.391510 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.391509 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.757755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.019853
Printed all double excitations greater than 0.199012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0257 %
Double Excitation Contribution : 99.9743 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011346 |
| 3 3 | 5 1 | 51 | | 0.011346 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282739 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.565469 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282731 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282733 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.565468 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.003209
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7089 %
Double Excitation Contribution : 93.2911 %
||T1||/||T2|| : 0.2682
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 | | -0.171226 |
| 2 2 | 2 1 | 41 | | 0.060505 |
| 3 3 | 1 1 | 47 | | 0.171225 |
| 3 3 | 2 1 | 48 | | -0.060504 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.535125 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.535117 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.330172 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.330168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.051803
Printed all double excitations greater than 0.193175
--------------------------
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 0.5071455096 13.8001313116
2 0.5659838801 15.4012048173
3 0.6030807711 16.4106625726
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.666580554354397
@@ 1 2 -108.607742183863621
@@ 1 3 -108.570645292815612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1918 %
Double Excitation Contribution (+/-): 73.8460 % / 15.9621 %
||T1||/||T2|| : 0.3369
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 | | 0.151782 |
| 3 3 | 1 1 | 47 | | 0.151782 |
| 5 5 | 1 2 | 68 | | 0.211177 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.200176 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.249479 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.200176 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.249479 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.797070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.063849
Printed all double excitations greater than 0.189534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8158 %
Double Excitation Contribution (+/-): 1.0143 % / 44.1699 %
||T1||/||T2|| : 1.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.710462 |
| 5 5 | 2 2 | 69 | | -0.175250 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.438403 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.438403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.148075
Printed all double excitations greater than 0.134438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3366 %
Double Excitation Contribution (+/-): 0.4452 % / 5.2182 %
||T1||/||T2|| : 4.0813
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 | | 0.836399 |
| 5 5 | 1 2 | 68 | | 0.421343 |
| 5 5 | 2 2 | 69 | | -0.196329 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.054326 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.054326 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.119883 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.119883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047596
*******************************************************************************
--------------------------
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 0.3912107178 10.6453851485
2 0.4995018937 13.5921379437
3 0.5253993787 14.2968443568
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.782515346160835
@@ 2 2 -108.674224170215055
@@ 2 3 -108.648326685260798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6555 %
Double Excitation Contribution : 64.3445 %
||T1||/||T2|| : 0.7444
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 | | 0.583016 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.604036 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.183586 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.436334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.119424
Printed all double excitations greater than 0.160430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7941 %
Double Excitation Contribution : 66.2059 %
||T1||/||T2|| : 0.7144
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 | | 0.572707 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.579290 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.474166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.116265
Printed all double excitations greater than 0.162734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7207 %
Double Excitation Contribution : 66.2793 %
||T1||/||T2|| : 0.7133
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 | | 0.569207 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.452038 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.164618 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.172607 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.540248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.116139
Printed all double excitations greater than 0.162824
*******************************************************************************
--------------------------
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 0.3711117816 10.0984652752
2 0.3836418888 10.4394268339
3 0.4478190347 12.1857758109
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.802614282293177
@@ 2 2 -108.790084175182670
@@ 2 3 -108.725907029193479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6091 %
Double Excitation Contribution (+/-): 0.1343 % / 10.2566 %
||T1||/||T2|| : 2.9366
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 | | 0.934545 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.161523 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.228130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1313 %
Double Excitation Contribution (+/-): 10.0519 % / 83.8168 %
||T1||/||T2|| : 0.2556
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 | | 0.131751 |
| 6 5 | 1 2 | 46 | | 0.193524 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.623145 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.306679 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.624207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.049523
Printed all double excitations greater than 0.193772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3924 %
Double Excitation Contribution (+/-): 31.9511 % / 35.6565 %
||T1||/||T2|| : 0.6922
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 | | 0.559076 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.553094 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.451154 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.343370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.113829
Printed all double excitations greater than 0.164448
*******************************************************************************
--------------------------
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 0.3912103380 10.6453748139
2 0.4610112365 12.5447538820
3 0.4995018418 13.5921365306
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.782515725947462
@@ 3 2 -108.712714827420939
@@ 3 3 -108.674224222144147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6550 %
Double Excitation Contribution : 64.3450 %
||T1||/||T2|| : 0.7444
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 | | 0.583012 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.183586 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.604033 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.436346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.119424
Printed all double excitations greater than 0.160431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0558 %
Double Excitation Contribution : 99.9442 %
||T1||/||T2|| : 0.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.013525 |
| 1 3 | 8 1 | 32 | | -0.006394 |
| 3 1 | 5 3 | 19 | | 0.009900 |
| 4 2 | 1 1 | 22 | | 0.013523 |
| 4 2 | 2 1 | 23 | | 0.006394 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485750 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485756 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.485759 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.485752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.004724
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7940 %
Double Excitation Contribution : 66.2060 %
||T1||/||T2|| : 0.7144
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 | | 0.572706 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.474242 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.579215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.116265
Printed all double excitations greater than 0.162734
*******************************************************************************
--------------------------
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 0.3711117819 10.0984652812
2 0.3836418878 10.4394268081
3 0.4478190337 12.1857757835
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.802614282071630
@@ 3 2 -108.790084176131430
@@ 3 3 -108.725907030200347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6091 %
Double Excitation Contribution (+/-): 0.1343 % / 10.2566 %
||T1||/||T2|| : 2.9366
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 | | 0.934545 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.161518 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.228135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.189324
Printed all double excitations greater than 0.064470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1313 %
Double Excitation Contribution (+/-): 10.0519 % / 83.8168 %
||T1||/||T2|| : 0.2556
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 | | -0.131751 |
| 7 5 | 1 2 | 46 | | -0.193524 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.623101 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.306679 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.624251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.049523
Printed all double excitations greater than 0.193772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3924 %
Double Excitation Contribution (+/-): 31.9511 % / 35.6565 %
||T1||/||T2|| : 0.6922
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 | | 0.559076 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.451196 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.553094 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.343328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.113829
Printed all double excitations greater than 0.164448
*******************************************************************************
--------------------------
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 0.3777140270 10.2781215089
2 0.4546893600 12.3727268699
3 0.4567272405 12.4281804194
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.796012036984550
@@ 4 2 -108.719036703983406
@@ 4 3 -108.716998823474498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009874 |
| 3 2 | 5 1 | 14 | | 0.009874 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492143 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492143 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492143 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.002793
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6863 %
Double Excitation Contribution : 96.3137 %
||T1||/||T2|| : 0.1956
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 | | 0.126926 |
| 2 3 | 2 1 | 18 | | -0.044841 |
| 3 2 | 1 1 | 10 | | 0.126926 |
| 3 2 | 2 1 | 11 | | -0.044841 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.641584 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.641584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.038399
Printed all double excitations greater than 0.196279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8528 %
Double Excitation Contribution : 99.1472 %
||T1||/||T2|| : 0.0927
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 | | 0.060413 |
| 2 3 | 2 1 | 18 | | -0.021931 |
| 3 2 | 1 1 | 10 | | 0.060413 |
| 3 2 | 2 1 | 11 | | -0.021931 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.660972 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.660972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.018469
Printed all double excitations greater than 0.199145
*******************************************************************************
--------------------------
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 0.3146694516 8.5625913464
2 0.3744051142 10.1880814129
3 0.4757833073 12.9467223754
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.859056612344574
@@ 4 2 -108.799320949727544
@@ 4 3 -108.697942756645332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2300 %
Double Excitation Contribution (+/-): 0.0693 % / 99.7007 %
||T1||/||T2|| : 0.0480
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 | | 0.030857 |
| 2 3 | 5 1 | 21 | | 0.009668 |
| 3 2 | 1 1 | 10 | | 0.030857 |
| 3 2 | 5 1 | 14 | | 0.009668 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.491503 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.485584 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.491503 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.485584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.009591
Printed all double excitations greater than 0.199770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8548 %
Double Excitation Contribution (+/-): 0.1611 % / 98.9840 %
||T1||/||T2|| : 0.0929
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 | | -0.062355 |
| 3 2 | 1 1 | 10 | | 0.062355 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.497355 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.477433 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.497355 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.477433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.018492
Printed all double excitations greater than 0.199143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2990 %
Double Excitation Contribution (+/-): 7.3024 % / 82.3986 %
||T1||/||T2|| : 0.3388
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 | | 0.211221 |
| 2 3 | 2 1 | 18 | | -0.077978 |
| 3 2 | 1 1 | 10 | | -0.211221 |
| 3 2 | 2 1 | 11 | | 0.077978 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.290359 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.396934 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.415449 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.396934 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.415449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.064184
Printed all double excitations greater than 0.189421
*******************************************************************************
--------------------------
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 0.2015504641 5.4844671173
2 0.3314808659 9.0200531994
3 0.5880756675 16.0023529322
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.972175599803009
@@ 5 2 -108.842245198066934
@@ 5 3 -108.585650396461418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution : 4.6431 %
||T1||/||T2|| : 4.5318
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 | | 0.685316 |
| 7 3 | 1 1 | 51 | | -0.685316 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.072798 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.047868 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.072798 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.047868 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058833 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.058833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6209 %
Double Excitation Contribution : 4.3791 %
||T1||/||T2|| : 4.6729
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 | | 0.625756 |
| 5 1 | 2 3 | 30 | | -0.214598 |
| 6 2 | 1 1 | 43 | | -0.502541 |
| 7 3 | 1 1 | 51 | | -0.502541 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.049743 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.044628 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.043362 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.044628 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043362 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.048437 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.048437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2960 %
Double Excitation Contribution : 6.7040 %
||T1||/||T2|| : 3.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.211486 |
| 5 1 | 1 3 | 29 | | 0.728134 |
| 5 1 | 2 3 | 30 | | 0.276277 |
| 6 2 | 1 1 | 43 | | 0.335120 |
| 7 3 | 1 1 | 51 | | 0.335120 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.069217 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.057057 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.078879 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.078879 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052059 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068242 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.052059 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051784
*******************************************************************************
--------------------------
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 0.0607394892 1.6528055770
2 0.1262587836 3.4356762711
3 0.3559197301 9.6850685241
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.112986574750877
@@ 5 2 -109.047467280313853
@@ 5 3 -108.817806333822347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4224 %
Double Excitation Contribution (+/-): 0.1653 % / 0.4123 %
||T1||/||T2|| : 13.1202
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 | | 0.693446 |
| 7 3 | 1 1 | 51 | | 0.693446 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005678 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006295 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005929 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006593 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004432 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006295 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005929 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006593 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004432 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005678 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005438 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003045 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004269 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004660 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003576 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003195 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007496 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003317 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004499 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004612 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003045 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003576 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003317 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003195 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004499 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004612 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003614 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009548 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005438 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008906 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003903 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003109 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008767 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003684 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.007496 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004269 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004660 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004357 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004357 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003673 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011605 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004790 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003391 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004077 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011605 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004077 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004780 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004805 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003934 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003112 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003614 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003174 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007607 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003478 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003548 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004780 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005019 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006800 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005053 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004276 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003205 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004199 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013210 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003619 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012049 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003256 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003205 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007965 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004199 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004296 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003659 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012049 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011605 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004077 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003673 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011605 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004790 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003391 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004077 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004805 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003934 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003112 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003614 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003174 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007607 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004780 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003478 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003548 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004780 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003205 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012049 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005019 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006800 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005053 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004276 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003205 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007965 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012049 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003256 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004199 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004199 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013210 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003619 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004296 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003659 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009548 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008767 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003684 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008906 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003903 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003614 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.003040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3199 %
Double Excitation Contribution (+/-): 0.0893 % / 0.5908 %
||T1||/||T2|| : 12.0847
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 | | -0.697189 |
| 7 3 | 1 1 | 51 | | 0.697189 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.019643 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.019643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8363 %
Double Excitation Contribution (+/-): 0.1922 % / 0.9715 %
||T1||/||T2|| : 9.2158
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 | | 0.941821 |
| 5 1 | 2 3 | 30 | | -0.276047 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034230 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021575
*******************************************************************************
--------------------------
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 0.2015732545 5.4850872735
2 0.4068614963 11.0712644968
3 0.6188335087 16.8393163659
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.972152809479226
@@ 6 2 -108.766864567610583
@@ 6 3 -108.554892555286159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5362 %
Double Excitation Contribution : 5.4638 %
||T1||/||T2|| : 4.1596
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 | | 0.963782 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063349 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122789 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.071598 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194459
Printed all double excitations greater than 0.046750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9342 %
Double Excitation Contribution : 4.0658 %
||T1||/||T2|| : 4.8575
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 | | 0.942346 |
| 5 2 | 2 1 | 26 | | -0.226585 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.041508 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.061906 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.040410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4867 %
Double Excitation Contribution : 46.5133 %
||T1||/||T2|| : 1.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.698565 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.498760 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180973 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.335652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.146269
Printed all double excitations greater than 0.136401
*******************************************************************************
--------------------------
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 0.1576284101 4.2892872310
2 0.3581105023 9.7446824687
3 0.6254853662 17.0203226176
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.016097653788535
@@ 6 2 -108.815615561601916
@@ 6 3 -108.548240697727820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7877 %
Double Excitation Contribution (+/-): 0.1801 % / 1.0323 %
||T1||/||T2|| : 9.0270
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 | | 0.982131 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029355 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042697 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0791 %
Double Excitation Contribution (+/-): 0.1201 % / 0.8008 %
||T1||/||T2|| : 10.3725
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 | | 0.948242 |
| 5 2 | 2 1 | 26 | | -0.249735 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.019240 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.024288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1141 %
Double Excitation Contribution (+/-): 1.0036 % / 18.8823 %
||T1||/||T2|| : 2.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.870755 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.169178 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.124069 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.330356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.179013
Printed all double excitations greater than 0.089187
*******************************************************************************
--------------------------
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 0.2015732545 5.4850872735
2 0.4068614963 11.0712644968
3 0.6188335087 16.8393163659
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.972152809479212
@@ 7 2 -108.766864567610583
@@ 7 3 -108.554892555286145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5362 %
Double Excitation Contribution : 5.4638 %
||T1||/||T2|| : 4.1596
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 | | 0.963782 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063349 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.071598 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122789 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194459
Printed all double excitations greater than 0.046750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9342 %
Double Excitation Contribution : 4.0658 %
||T1||/||T2|| : 4.8575
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 | | 0.942346 |
| 5 3 | 2 1 | 29 | | -0.226585 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.041508 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.061906 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.040410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4867 %
Double Excitation Contribution : 46.5133 %
||T1||/||T2|| : 1.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.698565 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180973 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.498760 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.335652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.146269
Printed all double excitations greater than 0.136401
*******************************************************************************
--------------------------
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 0.1576284101 4.2892872310
2 0.3581105023 9.7446824687
3 0.6254853662 17.0203226176
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.016097653788535
@@ 7 2 -108.815615561601916
@@ 7 3 -108.548240697727820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7877 %
Double Excitation Contribution (+/-): 0.1801 % / 1.0323 %
||T1||/||T2|| : 9.0270
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 | | 0.982131 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042697 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029355 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0791 %
Double Excitation Contribution (+/-): 0.1201 % / 0.8008 %
||T1||/||T2|| : 10.3725
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 | | 0.948242 |
| 5 3 | 2 1 | 29 | | -0.249735 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.019240 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.024288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1141 %
Double Excitation Contribution (+/-): 1.0036 % / 18.8823 %
||T1||/||T2|| : 2.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.870755 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.124069 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.169178 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.330356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.179013
Printed all double excitations greater than 0.089187
*******************************************************************************
--------------------------
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 0.1788950297 4.8679813854
2 0.2015505447 5.4844693094
3 0.8243523515 22.4317685605
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.994831034275734
@@ 8 2 -108.972175519244786
@@ 8 3 -108.349373712459141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8280 %
Double Excitation Contribution : 3.1720 %
||T1||/||T2|| : 5.5250
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 | | -0.689971 |
| 7 2 | 1 1 | 10 | | 0.689971 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.037641 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.037640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution : 4.6431 %
||T1||/||T2|| : 4.5318
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 | | 0.685317 |
| 7 2 | 1 1 | 10 | | 0.685317 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.058832 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.058832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4280 %
Double Excitation Contribution : 19.5720 %
||T1||/||T2|| : 2.0271
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 | | 0.627758 |
| 7 2 | 2 1 | 11 | | 0.627782 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.115515 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.129648 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.129651 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.115511 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.149408 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.118411 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.149404 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.118408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.179363
Printed all double excitations greater than 0.088481
*******************************************************************************
--------------------------
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 0.1262585235 3.4356691925
2 0.1648794495 4.4865980492
3 0.7367615474 20.0483015376
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.047467540446519
@@ 8 2 -109.008846614416953
@@ 8 3 -108.436964516531802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3199 %
Double Excitation Contribution (+/-): 0.0893 % / 0.5908 %
||T1||/||T2|| : 12.0846
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 | | 0.697188 |
| 7 2 | 1 1 | 10 | | 0.697188 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005742 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005742 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007123 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004392 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007123 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004392 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007041 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009878 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007068 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006696 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005925 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006696 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005925 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.016106 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008752 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004051 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004198 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.016106 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008752 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004051 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009878 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007068 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007041 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004198 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.004086 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.004086 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011815 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004140 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003649 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004868 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003442 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004141 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003519 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003907 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007273 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004168 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003749 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003474 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.004025 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006711 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005525 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013690 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003677 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004112 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004146 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003556 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004184 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003312 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005210 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003312 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003330 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004010 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004210 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004141 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003639 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011969 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003649 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004868 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003442 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011815 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004140 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004168 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004141 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003519 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003907 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007273 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003749 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003474 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003330 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.004025 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006711 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004112 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004146 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003556 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003312 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005525 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004010 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004184 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005210 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003312 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011969 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004210 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013690 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003677 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004141 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003639 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005452 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006260 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.010595 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006358 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004822 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004184 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005071 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005385 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004165 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006915 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003628 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008760 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006515 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004265 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.010595 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006358 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005452 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006260 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004822 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006515 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004165 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003628 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008760 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005385 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006915 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004184 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005071 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9034 %
Double Excitation Contribution (+/-): 0.1054 % / 0.9912 %
||T1||/||T2|| : 9.4969
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 | | 0.697206 |
| 7 2 | 1 1 | 10 | | -0.697206 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.021263 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.021263 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029264 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3919 %
Double Excitation Contribution (+/-): 0.6601 % / 95.9480 %
||T1||/||T2|| : 0.1874
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 | | 0.063118 |
| 6 3 | 2 1 | 19 | | -0.047942 |
| 7 2 | 2 1 | 11 | | -0.047945 |
| 8 1 | 1 3 | 7 | | -0.154740 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.672453 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.672450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.036834
Printed all double excitations greater than 0.196579
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 : -109.1737260639371527
Iter. 1: Coupled cluster CC3 energy : -109.2361454406059948
Iter. 2: Coupled cluster CC3 energy : -109.2184726611345695
Iter. 3: Coupled cluster CC3 energy : -109.2205651377397118
Iter. 4: Coupled cluster CC3 energy : -109.2214966783066359
Iter. 5: Coupled cluster CC3 energy : -109.2219214925562056
Iter. 6: Coupled cluster CC3 energy : -109.2221666020167135
Iter. 7: Coupled cluster CC3 energy : -109.2222476152784623
Iter. 8: Coupled cluster CC3 energy : -109.2222561980638602
Iter. 9: Coupled cluster CC3 energy : -109.2222587139528827
Iter. 10: Coupled cluster CC3 energy : -109.2222580174560989
Iter. 11: Coupled cluster CC3 energy : -109.2222588692111742
Iter. 12: Coupled cluster CC3 energy : -109.2222589601029341
Iter. 13: Coupled cluster CC3 energy : -109.2222591957819589
Iter. 14: Coupled cluster CC3 energy : -109.2222592850014138
Iter. 15: Coupled cluster CC3 energy : -109.2222593153691292
Iter. 16: Coupled cluster CC3 energy : -109.2222593211867263
CC3 energy converged to within 0.10D-07 is -109.222259321187
Final 2-norm of the CC vector function: 2.70246361D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.1737260639
Total CC3 energy: -109.2222593212
+--------------------------------------------+
! 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= 0.454687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402741764 6.5381929293
2 0.3117196836 8.4823240767
3 0.3714064659 10.1064840419
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.981985144801683
@@ 1 2 -108.910539637570807
@@ 1 3 -108.850852855278035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6888 %
Double Excitation Contribution : 99.3112 %
||T1||/||T2|| : 0.0833
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 | | -0.016874 |
| 2 2 | 1 1 | 40 | | -0.051306 |
| 2 2 | 2 1 | 41 | | 0.020219 |
| 3 3 | 1 1 | 47 | | -0.051305 |
| 3 3 | 2 1 | 48 | | 0.020219 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389137 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389137 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.016599
Printed all double excitations greater than 0.199310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution : 99.9755 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011064 |
| 3 3 | 5 1 | 51 | | 0.011064 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282487 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564989 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282487 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282493 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564998 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.003129
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3687 %
Double Excitation Contribution : 99.6313 %
||T1||/||T2|| : 0.0608
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 | | 0.036925 |
| 2 2 | 2 1 | 41 | | -0.016641 |
| 3 3 | 1 1 | 47 | | -0.036932 |
| 3 3 | 2 1 | 48 | | 0.016644 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283186 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283236 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.586210 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.586122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.012145
Printed all double excitations greater than 0.199631
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= 0.371406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243030 6.613186
2 0.314196 8.549700
3 0.374828 10.199593
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= 0.374828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242906 6.609812
2 0.314097 8.547015
3 0.374695 10.195957
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= 0.374695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242910 6.609926
2 0.314101 8.547120
3 0.374700 10.196098
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.847559600496197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7009 %
Double Excitation Contribution : 99.2991 %
||T1||/||T2|| : 0.0840
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 | | -0.051773 |
| 2 2 | 2 1 | 41 | | 0.020360 |
| 3 3 | 1 1 | 47 | | -0.051773 |
| 3 3 | 2 1 | 48 | | 0.020360 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389276 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389276 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.016744
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution : 99.9755 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011077 |
| 3 3 | 5 1 | 51 | | 0.011077 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282484 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564964 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282484 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282483 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564962 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.003133
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3745 %
Double Excitation Contribution : 99.6255 %
||T1||/||T2|| : 0.0613
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 | | 0.037407 |
| 2 2 | 2 1 | 41 | | -0.016592 |
| 3 3 | 1 1 | 47 | | -0.037405 |
| 3 3 | 2 1 | 48 | | 0.016591 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.279862 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.279845 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.590214 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.590243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.012239
Printed all double excitations greater than 0.199625
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= 0.314101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244823 6.661976
2 0.315818 8.593855
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= 0.315818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244771 6.660568
2 0.315771 8.592559
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.906488585614781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7093 %
Double Excitation Contribution : 99.2907 %
||T1||/||T2|| : 0.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.052090 |
| 2 2 | 2 1 | 41 | | 0.020462 |
| 3 3 | 1 1 | 47 | | -0.052090 |
| 3 3 | 2 1 | 48 | | 0.020462 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389403 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389403 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.016844
Printed all double excitations greater than 0.199289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0246 %
Double Excitation Contribution : 99.9754 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011084 |
| 3 3 | 5 1 | 51 | | 0.011084 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282476 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564949 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282476 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282475 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564948 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.003135
Printed all double excitations greater than 0.199975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246907 6.718682
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246845 6.717007
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.975413838253516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7187 %
Double Excitation Contribution : 99.2813 %
||T1||/||T2|| : 0.0851
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 | | -0.052441 |
| 2 2 | 2 1 | 41 | | 0.020575 |
| 3 3 | 1 1 | 47 | | -0.052441 |
| 3 3 | 2 1 | 48 | | 0.020575 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389533 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389533 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.016955
Printed all double excitations greater than 0.199280
--------------------------
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= 0.603081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4080856035 11.1045741481
2 0.4734663948 12.8836759794
3 0.5833878119 15.8747898927
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.814173717661404
@@ 1 2 -108.748792926388617
@@ 1 3 -108.638871509298426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7058 %
Double Excitation Contribution (+/-): 78.3997 % / 18.8945 %
||T1||/||T2|| : 0.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.040567 |
| 3 3 | 1 1 | 47 | | 0.040567 |
| 5 5 | 1 2 | 68 | | 0.140011 |
| 5 5 | 2 2 | 69 | | -0.037753 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221681 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.272246 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221681 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.272246 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.810457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.032898
Printed all double excitations greater than 0.197276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6317 %
Double Excitation Contribution (+/-): 1.0588 % / 85.3095 %
||T1||/||T2|| : 0.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.349933 |
| 5 5 | 2 2 | 69 | | -0.078083 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.617040 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.617040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.073842
Printed all double excitations greater than 0.185869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6314 %
Double Excitation Contribution (+/-): 1.3480 % / 6.0207 %
||T1||/||T2|| : 3.5456
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 | | 0.785743 |
| 5 5 | 1 2 | 68 | | 0.479830 |
| 5 5 | 2 2 | 69 | | -0.218179 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.132764 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.132764 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.085037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054290
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= 0.583388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409086 11.131802
2 0.474290 12.906082
3 0.583682 15.882806
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= 0.583682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409072 11.131418
2 0.474279 12.905777
3 0.583681 15.882766
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 -108.638578409660909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7382 %
Double Excitation Contribution (+/-): 78.3771 % / 18.8847 %
||T1||/||T2|| : 0.1678
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 | | 0.041659 |
| 3 3 | 1 1 | 47 | | 0.041659 |
| 5 5 | 1 2 | 68 | | 0.140389 |
| 5 5 | 2 2 | 69 | | -0.037842 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221613 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.272180 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221613 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.272180 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.810365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.033095
Printed all double excitations greater than 0.197243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7210 %
Double Excitation Contribution (+/-): 1.0539 % / 85.2251 %
||T1||/||T2|| : 0.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.351136 |
| 5 5 | 2 2 | 69 | | -0.078424 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.616662 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.616662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.074084
Printed all double excitations greater than 0.185773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7272 %
Double Excitation Contribution (+/-): 1.3185 % / 5.9543 %
||T1||/||T2|| : 3.5707
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 | | 0.785471 |
| 5 5 | 1 2 | 68 | | 0.481260 |
| 5 5 | 2 2 | 69 | | -0.218332 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.131570 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.131570 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.084260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.053936
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= 0.474279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414313 11.274017
2 0.478615 13.023782
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= 0.478615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414114 11.268615
2 0.478454 13.019406
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= 0.478454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414121 11.268805
2 0.478460 13.019555
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.743799447243930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9139 %
Double Excitation Contribution (+/-): 78.2580 % / 18.8281 %
||T1||/||T2|| : 0.1732
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 | | 0.047185 |
| 3 3 | 1 1 | 47 | | 0.047185 |
| 5 5 | 1 2 | 68 | | 0.142412 |
| 5 5 | 2 2 | 69 | | -0.038261 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221274 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.271818 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221274 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.271818 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.809876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.034140
Printed all double excitations greater than 0.197065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2440 %
Double Excitation Contribution (+/-): 1.0297 % / 84.7263 %
||T1||/||T2|| : 0.4076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.358069 |
| 5 5 | 2 2 | 69 | | -0.080267 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.614526 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.614527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.075482
Printed all double excitations greater than 0.185209
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416989 11.346836
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416864 11.343439
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416869 11.343578
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.805390478000319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0166 %
Double Excitation Contribution (+/-): 78.1834 % / 18.8001 %
||T1||/||T2|| : 0.1764
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 | | 0.050156 |
| 3 3 | 1 1 | 47 | | 0.050156 |
| 5 5 | 1 2 | 68 | | 0.143585 |
| 5 5 | 2 2 | 69 | | -0.038506 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221069 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.271607 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221069 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.271607 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.809563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.034737
Printed all double excitations greater than 0.196960
*******************************************************************************
--------------------------
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= 0.525399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067722649 8.3476979648
2 0.3661261921 9.9628004829
3 0.4119577474 11.2099405426
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.915487056300748
@@ 2 2 -108.856133129073584
@@ 2 3 -108.810301573794789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1057 %
Double Excitation Contribution : 87.8943 %
||T1||/||T2|| : 0.3711
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 | | 0.334953 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.684235 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212092 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.557936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.069586
Printed all double excitations greater than 0.187504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0413 %
Double Excitation Contribution : 99.9587 %
||T1||/||T2|| : 0.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.011044 |
| 1 2 | 8 1 | 29 | | 0.005595 |
| 2 1 | 5 3 | 19 | | 0.009681 |
| 4 3 | 1 1 | 35 | | 0.011045 |
| 4 3 | 2 1 | 36 | | 0.005595 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.490320 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.490314 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490317 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.490315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.004065
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1382 %
Double Excitation Contribution : 96.8618 %
||T1||/||T2|| : 0.1800
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 | | 0.039320 |
| 6 5 | 1 2 | 46 | | 0.166202 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.398654 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.821687 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.265894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.035430
Printed all double excitations greater than 0.196837
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= 0.411958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311907 8.487419
2 0.371275 10.102919
3 0.417068 11.349005
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= 0.417068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311693 8.481603
2 0.371054 10.096898
3 0.416849 11.343048
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= 0.416849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311703 8.481870
2 0.371064 10.097157
3 0.416859 11.343300
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.805400710002488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7478 %
Double Excitation Contribution : 87.2522 %
||T1||/||T2|| : 0.3822
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 | | 0.343957 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.682547 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210974 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.554936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.071408
Printed all double excitations greater than 0.186818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0419 %
Double Excitation Contribution : 99.9581 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.011152 |
| 1 2 | 8 1 | 29 | | 0.005632 |
| 2 1 | 5 3 | 19 | | 0.009695 |
| 4 3 | 1 1 | 35 | | 0.011152 |
| 4 3 | 2 1 | 36 | | 0.005632 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.490124 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.490124 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490124 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.490124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.004094
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4992 %
Double Excitation Contribution : 96.5008 %
||T1||/||T2|| : 0.1904
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 | | 0.039662 |
| 6 5 | 1 2 | 46 | | 0.176217 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.391608 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.820687 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.271290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.037412
Printed all double excitations greater than 0.196470
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= 0.371064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313622 8.534092
2 0.373011 10.150134
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= 0.373011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313544 8.531977
2 0.372929 10.147914
Converged root to diff. 0.000082 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.849330323349164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9934 %
Double Excitation Contribution : 87.0066 %
||T1||/||T2|| : 0.3864
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 | | 0.347341 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.681875 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210563 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.553794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.072093
Printed all double excitations greater than 0.186555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0422 %
Double Excitation Contribution : 99.9578 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.011200 |
| 1 2 | 8 1 | 29 | | 0.005645 |
| 2 1 | 5 3 | 19 | | 0.009701 |
| 4 3 | 1 1 | 35 | | 0.011200 |
| 4 3 | 2 1 | 36 | | 0.005645 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.490052 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.490052 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490052 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.490052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.004106
Printed all double excitations greater than 0.199958
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315932 8.596957
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315840 8.594441
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.906419416632161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3070 %
Double Excitation Contribution : 86.6930 %
||T1||/||T2|| : 0.3918
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 | | 0.351615 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.681090 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210054 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.552247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.072958
Printed all double excitations greater than 0.186218
*******************************************************************************
--------------------------
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= 0.447819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858862815 7.7793614461
2 0.3164161175 8.6101205446
3 0.3838956445 10.4463318785
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.936373039692384
@@ 2 2 -108.905843203645190
@@ 2 3 -108.838363676705313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2329 %
Double Excitation Contribution (+/-): 8.7541 % / 88.0129 %
||T1||/||T2|| : 0.1828
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 | | 0.105519 |
| 2 1 | 2 3 | 16 | | -0.046458 |
| 6 5 | 1 2 | 46 | | -0.132672 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610574 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.285171 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.667408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.035961
Printed all double excitations greater than 0.196741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6755 %
Double Excitation Contribution (+/-): 21.9629 % / 40.3616 %
||T1||/||T2|| : 0.7775
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 | | 0.605871 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.190954 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.458851 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.504205 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.296380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.122761
Printed all double excitations greater than 0.157892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5076 %
Double Excitation Contribution (+/-): 4.8662 % / 44.6262 %
||T1||/||T2|| : 1.0102
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 | | 0.697320 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.339329 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.212364 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.151336 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.526296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.142137
Printed all double excitations greater than 0.140702
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= 0.383896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288806 7.858802
2 0.319457 8.692875
3 0.343758 9.354134
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= 0.343758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290555 7.906411
2 0.321259 8.741899
3 0.345508 9.401757
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= 0.345508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290480 7.904362
2 0.321209 8.740538
3 0.345433 9.399716
Converged root to diff. 0.000075 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.876826102649119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1679 %
Double Excitation Contribution (+/-): 8.6981 % / 88.1340 %
||T1||/||T2|| : 0.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.107095 |
| 2 1 | 2 3 | 16 | | -0.046555 |
| 6 5 | 1 2 | 46 | | -0.128731 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610565 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.284261 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.035597
Printed all double excitations greater than 0.196807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4772 %
Double Excitation Contribution (+/-): 20.8069 % / 38.7160 %
||T1||/||T2|| : 0.8246
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 | | 0.627972 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.193698 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.446474 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.494065 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.284488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.127243
Printed all double excitations greater than 0.154302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2377 %
Double Excitation Contribution (+/-): 0.1524 % / 99.6099 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.029329 |
| 1 2 | 8 1 | 29 | | 0.010195 |
| 2 1 | 5 3 | 19 | | -0.018791 |
| 4 3 | 1 1 | 35 | | 0.029329 |
| 4 3 | 2 1 | 36 | | 0.010195 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490485 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490485 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.490489 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.490487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.009752
Printed all double excitations greater than 0.199762
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= 0.321209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291513 7.932465
2 0.322236 8.768486
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= 0.322236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291469 7.931286
2 0.322208 8.767713
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.900051790706030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1531 %
Double Excitation Contribution (+/-): 8.6910 % / 88.1559 %
||T1||/||T2|| : 0.1804
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 | | 0.107432 |
| 2 1 | 2 3 | 16 | | -0.046579 |
| 6 5 | 1 2 | 46 | | -0.127836 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610615 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.284147 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.035514
Printed all double excitations greater than 0.196822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0733 %
Double Excitation Contribution (+/-): 20.5623 % / 38.3644 %
||T1||/||T2|| : 0.8349
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 | | 0.632574 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.194305 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.443812 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.491830 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.281938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.128177
Printed all double excitations greater than 0.153527
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292747 7.966041
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292694 7.964611
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.929565231158250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1350 %
Double Excitation Contribution (+/-): 8.6883 % / 88.1766 %
||T1||/||T2|| : 0.1799
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 | | 0.107845 |
| 2 1 | 2 3 | 16 | | -0.046606 |
| 6 5 | 1 2 | 46 | | -0.126728 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610697 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.284109 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.035412
Printed all double excitations greater than 0.196840
*******************************************************************************
--------------------------
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= 0.499502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079951407 8.3809741086
2 0.3673481199 9.9960508300
3 0.4131708980 11.2429520510
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.914264180479165
@@ 3 2 -108.854911201263420
@@ 3 3 -108.809088423144530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2610 %
Double Excitation Contribution : 87.7390 %
||T1||/||T2|| : 0.3738
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 | | 0.337153 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211797 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.683827 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.557229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.070031
Printed all double excitations greater than 0.187338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0415 %
Double Excitation Contribution : 99.9585 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.011075 |
| 1 3 | 8 1 | 32 | | -0.005603 |
| 3 1 | 5 3 | 19 | | 0.009686 |
| 4 2 | 1 1 | 22 | | 0.011075 |
| 4 2 | 2 1 | 23 | | 0.005603 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.490271 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.490271 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490271 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.490271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.004073
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2229 %
Double Excitation Contribution : 96.7771 %
||T1||/||T2|| : 0.1825
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 | | 0.039431 |
| 7 5 | 1 2 | 46 | | 0.168588 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.396941 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.267201 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.821470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.035905
Printed all double excitations greater than 0.196751
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= 0.413171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311855 8.486004
2 0.371223 10.101492
3 0.417016 11.347588
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= 0.417016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311694 8.481623
2 0.371056 10.096959
3 0.416850 11.343079
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= 0.416850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311701 8.481824
2 0.371064 10.097156
3 0.416857 11.343269
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.805401831615583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7441 %
Double Excitation Contribution : 87.2559 %
||T1||/||T2|| : 0.3822
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 | | 0.343904 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210972 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.682571 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.554951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.071398
Printed all double excitations greater than 0.186822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0419 %
Double Excitation Contribution : 99.9581 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.011153 |
| 1 3 | 8 1 | 32 | | -0.005632 |
| 3 1 | 5 3 | 19 | | 0.009696 |
| 4 2 | 1 1 | 22 | | 0.011153 |
| 4 2 | 2 1 | 23 | | 0.005632 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.490125 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.490125 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490125 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.490125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.004094
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4938 %
Double Excitation Contribution : 96.5062 %
||T1||/||T2|| : 0.1903
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 | | 0.039660 |
| 7 5 | 1 2 | 46 | | 0.176070 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.391649 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.271265 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.820711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.037383
Printed all double excitations greater than 0.196475
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= 0.371064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313622 8.534090
2 0.373011 10.150134
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= 0.373011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313544 8.531976
2 0.372929 10.147914
Converged root to diff. 0.000082 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.849330321384713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9933 %
Double Excitation Contribution : 87.0067 %
||T1||/||T2|| : 0.3864
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 | | 0.347340 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210562 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.681875 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.553795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.072093
Printed all double excitations greater than 0.186555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0422 %
Double Excitation Contribution : 99.9578 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | -0.011200 |
| 1 3 | 8 1 | 32 | | -0.005645 |
| 3 1 | 5 3 | 19 | | 0.009701 |
| 4 2 | 1 1 | 22 | | 0.011200 |
| 4 2 | 2 1 | 23 | | 0.005645 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.490052 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.490052 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490052 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.490052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.004106
Printed all double excitations greater than 0.199958
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315932 8.596957
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315840 8.594441
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.906419415782921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3070 %
Double Excitation Contribution : 86.6930 %
||T1||/||T2|| : 0.3918
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 | | 0.351615 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210054 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.681090 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.552247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.072958
Printed all double excitations greater than 0.186218
*******************************************************************************
--------------------------
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= 0.447819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858862749 7.7793612669
2 0.3164161163 8.6101205118
3 0.3838959159 10.4463392644
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.936373046279257
@@ 3 2 -108.905843204850626
@@ 3 3 -108.838363405278983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2329 %
Double Excitation Contribution (+/-): 8.7541 % / 88.0130 %
||T1||/||T2|| : 0.1828
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 | | -0.105519 |
| 3 1 | 2 3 | 16 | | 0.046458 |
| 7 5 | 1 2 | 46 | | 0.132672 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610560 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.285171 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.667423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.035961
Printed all double excitations greater than 0.196741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6755 %
Double Excitation Contribution (+/-): 21.9629 % / 40.3616 %
||T1||/||T2|| : 0.7775
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 | | 0.605871 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.504228 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.190931 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.458851 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.296357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.122761
Printed all double excitations greater than 0.157892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5074 %
Double Excitation Contribution (+/-): 4.8662 % / 44.6264 %
||T1||/||T2|| : 1.0102
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 | | 0.697316 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.151088 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.339081 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.212363 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.526546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.142137
Printed all double excitations greater than 0.140702
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= 0.383896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288806 7.858798
2 0.319457 8.692877
3 0.386210 10.509295
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= 0.386210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288703 7.856020
2 0.319351 8.689994
3 0.386133 10.507219
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.836126117420534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1909 %
Double Excitation Contribution (+/-): 8.7232 % / 88.0859 %
||T1||/||T2|| : 0.1816
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 | | -0.106497 |
| 3 1 | 2 3 | 16 | | 0.046518 |
| 7 5 | 1 2 | 46 | | 0.130180 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610594 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.284673 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.667894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.035726
Printed all double excitations greater than 0.196783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3408 %
Double Excitation Contribution (+/-): 21.2778 % / 39.3814 %
||T1||/||T2|| : 0.8053
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 | | 0.619100 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.498227 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.192775 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.451556 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.289191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.125445
Printed all double excitations greater than 0.155768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5972 %
Double Excitation Contribution (+/-): 5.5172 % / 35.8856 %
||T1||/||T2|| : 1.1897
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 | | 0.752345 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.145811 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.308335 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.226951 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.462643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.153098
Printed all double excitations greater than 0.128690
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= 0.319351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291590 7.934566
2 0.322316 8.770672
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= 0.322316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291466 7.931186
2 0.322192 8.767289
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= 0.322192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291471 7.931329
2 0.322195 8.767383
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.900063916924850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1509 %
Double Excitation Contribution (+/-): 8.6970 % / 88.1521 %
||T1||/||T2|| : 0.1804
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 | | -0.107415 |
| 3 1 | 2 3 | 16 | | 0.046572 |
| 7 5 | 1 2 | 46 | | 0.127768 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610653 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.284249 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.035502
Printed all double excitations greater than 0.196824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0559 %
Double Excitation Contribution (+/-): 20.5671 % / 38.3771 %
||T1||/||T2|| : 0.8346
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 | | 0.632440 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.491916 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.194411 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.443863 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.281939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.128150
Printed all double excitations greater than 0.153550
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292747 7.966041
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292694 7.964613
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.929565167878906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1332 %
Double Excitation Contribution (+/-): 8.6917 % / 88.1751 %
||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 | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.107849 |
| 3 1 | 2 3 | 16 | | 0.046604 |
| 7 5 | 1 2 | 46 | | 0.126651 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610722 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.284167 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.035402
Printed all double excitations greater than 0.196842
*******************************************************************************
--------------------------
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= 0.456727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3116583871 8.4806561130
2 0.3713199029 10.1041285413
3 0.3846183262 10.4659970495
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.910600934108913
@@ 4 2 -108.850939418334889
@@ 4 3 -108.837640994948046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009631 |
| 3 2 | 5 1 | 14 | | 0.009631 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491837 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491837 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491837 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.002724
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1915 %
Double Excitation Contribution : 99.8085 %
||T1||/||T2|| : 0.0438
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 | | 0.026612 |
| 2 3 | 2 1 | 18 | | -0.011996 |
| 3 2 | 1 1 | 10 | | 0.026612 |
| 3 2 | 2 1 | 11 | | -0.011996 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.264132 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.218316 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.626765 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.218316 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.626765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.008753
Printed all double excitations greater than 0.199808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6796 %
Double Excitation Contribution : 98.3204 %
||T1||/||T2|| : 0.1307
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 | | 0.083923 |
| 2 3 | 2 1 | 18 | | -0.033840 |
| 3 2 | 1 1 | 10 | | 0.083923 |
| 3 2 | 2 1 | 11 | | -0.033840 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.238760 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.642612 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.642612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.025920
Printed all double excitations greater than 0.198313
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= 0.384618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313813 8.539286
2 0.374303 10.185301
3 0.386889 10.527789
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= 0.386889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313747 8.537477
2 0.374212 10.182832
3 0.386819 10.525885
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.835440141711473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009642 |
| 3 2 | 5 1 | 14 | | 0.009642 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491823 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491823 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491823 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.002727
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1944 %
Double Excitation Contribution : 99.8056 %
||T1||/||T2|| : 0.0441
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 | | 0.026932 |
| 2 3 | 2 1 | 18 | | -0.011974 |
| 3 2 | 1 1 | 10 | | 0.026932 |
| 3 2 | 2 1 | 11 | | -0.011974 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.254956 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.222783 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.627193 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.222783 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.627193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.008818
Printed all double excitations greater than 0.199805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7455 %
Double Excitation Contribution : 98.2545 %
||T1||/||T2|| : 0.1333
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 | | 0.085672 |
| 2 3 | 2 1 | 18 | | -0.034269 |
| 3 2 | 1 1 | 10 | | 0.085672 |
| 3 2 | 2 1 | 11 | | -0.034269 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.236920 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.641513 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.641513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.026424
Printed all double excitations greater than 0.198247
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= 0.374212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314115 8.547507
2 0.374716 10.196537
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= 0.374716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314100 8.547109
2 0.374696 10.195997
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.847563331843517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009641 |
| 3 2 | 5 1 | 14 | | 0.009641 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491821 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491821 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491821 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.002727
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1961 %
Double Excitation Contribution : 99.8039 %
||T1||/||T2|| : 0.0443
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 | | 0.027079 |
| 2 3 | 2 1 | 18 | | -0.012001 |
| 3 2 | 1 1 | 10 | | 0.027079 |
| 3 2 | 2 1 | 11 | | -0.012001 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.253810 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.222911 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.627379 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.222911 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.627379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.008857
Printed all double excitations greater than 0.199804
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315819 8.593863
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315771 8.592558
Converged root to diff. 0.000048 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.906488614872387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009649 |
| 3 2 | 5 1 | 14 | | 0.009649 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491810 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491810 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491810 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.002729
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.475783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2422047268 6.5907258796
2 0.2944982305 8.0137044982
3 0.3948627362 10.7447616237
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.980054594343201
@@ 4 2 -108.927761090728211
@@ 4 3 -108.827396585033910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2082 %
Double Excitation Contribution (+/-): 0.0633 % / 99.7286 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.029441 |
| 2 3 | 5 1 | 21 | | 0.009449 |
| 3 2 | 1 1 | 10 | | 0.029441 |
| 3 2 | 5 1 | 14 | | 0.009449 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486313 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489800 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486313 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.009125
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6006 %
Double Excitation Contribution (+/-): 0.1932 % / 99.2062 %
||T1||/||T2|| : 0.0777
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 | | -0.052300 |
| 3 2 | 1 1 | 10 | | 0.052300 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.467664 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.500541 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.467664 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.500541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.015499
Printed all double excitations greater than 0.199399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8131 %
Double Excitation Contribution (+/-): 6.3387 % / 90.8481 %
||T1||/||T2|| : 0.1701
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 | | 0.106558 |
| 2 3 | 2 1 | 18 | | -0.048672 |
| 3 2 | 1 1 | 10 | | -0.106558 |
| 3 2 | 2 1 | 11 | | 0.048672 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.582033 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.394319 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.298850 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.394319 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.298850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.033545
Printed all double excitations greater than 0.197167
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= 0.394863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244848 6.662655
2 0.297592 8.097899
3 0.398284 10.837853
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= 0.398284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244739 6.659686
2 0.297466 8.094460
3 0.398144 10.834038
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= 0.398144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244743 6.659808
2 0.297471 8.094601
3 0.398149 10.834183
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.824110410454296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2082 %
Double Excitation Contribution (+/-): 0.0632 % / 99.7286 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.029438 |
| 2 3 | 5 1 | 21 | | 0.009455 |
| 3 2 | 1 1 | 10 | | 0.029438 |
| 3 2 | 5 1 | 14 | | 0.009455 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486421 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489666 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486421 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.009126
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6062 %
Double Excitation Contribution (+/-): 0.1894 % / 99.2043 %
||T1||/||T2|| : 0.0781
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 | | -0.052533 |
| 3 2 | 1 1 | 10 | | 0.052533 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.469178 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.499543 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.469178 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.499543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.015572
Printed all double excitations greater than 0.199393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0246 %
Double Excitation Contribution (+/-): 6.4791 % / 90.4963 %
||T1||/||T2|| : 0.1766
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 | | 0.110824 |
| 2 3 | 2 1 | 18 | | -0.049842 |
| 3 2 | 1 1 | 10 | | -0.110824 |
| 3 2 | 2 1 | 11 | | 0.049842 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.568172 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.395819 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.306641 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.395819 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.306641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.034783
Printed all double excitations greater than 0.196952
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= 0.297471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247833 6.743869
2 0.301049 8.191970
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= 0.301049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247727 6.741006
2 0.300927 8.188643
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= 0.300927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247731 6.741105
2 0.300931 8.188756
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.921328061422798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2087 %
Double Excitation Contribution (+/-): 0.0631 % / 99.7282 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.029467 |
| 2 3 | 5 1 | 21 | | 0.009473 |
| 3 2 | 1 1 | 10 | | 0.029467 |
| 3 2 | 5 1 | 14 | | 0.009473 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486603 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489458 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486603 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.009136
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6132 %
Double Excitation Contribution (+/-): 0.1853 % / 99.2014 %
||T1||/||T2|| : 0.0786
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 | | -0.052822 |
| 3 2 | 1 1 | 10 | | 0.052822 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.470895 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.498374 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.470895 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.498374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.015662
Printed all double excitations greater than 0.199386
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249282 6.783314
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249238 6.782100
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.973021731723577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2088 %
Double Excitation Contribution (+/-): 0.0631 % / 99.7281 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.029472 |
| 2 3 | 5 1 | 21 | | 0.009479 |
| 3 2 | 1 1 | 10 | | 0.029472 |
| 3 2 | 5 1 | 14 | | 0.009479 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486660 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489387 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486660 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.009138
Printed all double excitations greater than 0.199791
*******************************************************************************
--------------------------
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= 0.588076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1656449508 4.5074283990
2 0.2255362329 6.1371530878
3 0.5030378551 13.6883563462
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.056614370373552
@@ 5 2 -108.996723088246938
@@ 5 3 -108.719221466127209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0901 %
Double Excitation Contribution : 3.9099 %
||T1||/||T2|| : 4.9574
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 | | 0.690438 |
| 7 3 | 1 1 | 51 | | -0.690438 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047703 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.069010 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.047703 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.069010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5988 %
Double Excitation Contribution : 3.4012 %
||T1||/||T2|| : 5.3293
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 | | 0.353955 |
| 6 2 | 1 1 | 43 | | -0.631707 |
| 7 3 | 1 1 | 51 | | -0.631707 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.039439 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.039439 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061025 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196569
Printed all double excitations greater than 0.036885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9869 %
Double Excitation Contribution : 8.0131 %
||T1||/||T2|| : 3.3882
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 | | 0.874552 |
| 6 2 | 1 1 | 43 | | 0.208361 |
| 7 3 | 1 1 | 51 | | 0.208361 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.091406 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.067963 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084681 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084681 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.077524 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.077524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.191820
Printed all double excitations greater than 0.056615
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= 0.503038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169950 4.624583
2 0.238470 6.489087
3 0.508103 13.826183
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= 0.508103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169714 4.618157
2 0.237775 6.470184
3 0.507817 13.818413
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= 0.507817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169727 4.618509
2 0.237811 6.471159
3 0.507832 13.818811
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.714427342541143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0504 %
Double Excitation Contribution : 3.9496 %
||T1||/||T2|| : 4.9314
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 | | 0.690195 |
| 7 3 | 1 1 | 51 | | -0.690195 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047464 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.068712 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.047464 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.068712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5250 %
Double Excitation Contribution : 3.4750 %
||T1||/||T2|| : 5.2704
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 | | 0.377320 |
| 6 2 | 1 1 | 43 | | -0.624028 |
| 7 3 | 1 1 | 51 | | -0.624028 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.040166 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.040166 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060826 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8188 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 | | 0.867171 |
| 6 2 | 1 1 | 43 | | 0.219398 |
| 7 3 | 1 1 | 51 | | 0.219398 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.090750 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.067712 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084797 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084797 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.077830 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.077830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
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
CC3 excitation energies with Omega= 0.237811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180232 4.904358
2 0.265676 7.229418
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= 0.265676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179322 4.879601
2 0.263468 7.169333
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= 0.263468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179395 4.881599
2 0.263648 7.174224
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= 0.263648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179390 4.881444
2 0.263635 7.173874
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.958624293406956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9573 %
Double Excitation Contribution : 4.0427 %
||T1||/||T2|| : 4.8719
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 | | 0.689616 |
| 7 3 | 1 1 | 51 | | -0.689616 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.043178 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043178 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.046816 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.067892 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.046816 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.067892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3317 %
Double Excitation Contribution : 3.6683 %
||T1||/||T2|| : 5.1245
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 | | 0.431140 |
| 6 2 | 1 1 | 43 | | -0.604246 |
| 7 3 | 1 1 | 51 | | -0.604246 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.041838 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.041838 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.059922 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.059922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038306
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182035 4.953427
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181958 4.951319
Converged root to diff. 0.000077 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.040301679668559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9335 %
Double Excitation Contribution : 4.0665 %
||T1||/||T2|| : 4.8571
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 | | 0.689461 |
| 7 3 | 1 1 | 51 | | -0.689461 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.044409 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.044409 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.046612 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.067643 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.046612 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.067643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040331
*******************************************************************************
--------------------------
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= 0.355920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0648637627 1.7650327685
2 0.1158562914 3.1526100587
3 0.3485351929 9.4841250456
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.157395558475045
@@ 5 2 -109.106403029778363
@@ 5 3 -108.873724128255134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.1536 % / 0.4862 %
||T1||/||T2|| : 12.4622
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 | | 0.695499 |
| 7 3 | 1 1 | 51 | | 0.695499 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005499 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006182 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006037 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006594 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004422 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006182 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006037 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006594 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004422 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005499 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008998 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004376 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003707 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004483 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004786 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003721 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003427 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010784 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003590 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004812 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004912 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004376 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003707 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003721 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003590 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003427 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004812 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004912 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004138 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004931 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008998 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009539 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004369 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003473 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006853 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010784 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004483 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004786 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004185 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004185 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004105 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012445 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005066 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003540 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004198 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012445 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004198 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005056 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004932 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004500 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003580 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003818 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007968 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003801 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004120 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005056 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004645 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006814 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005107 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004344 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003254 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004298 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015784 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004175 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012858 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003315 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003254 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008283 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004298 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004494 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003787 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012858 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012445 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004198 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004105 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012445 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005066 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003540 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004198 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004932 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004500 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003580 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003818 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007968 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005056 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003801 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004120 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005056 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003254 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012858 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004645 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006814 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005107 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004344 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003254 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008283 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012858 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003315 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004298 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004298 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015784 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004175 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004494 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003787 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004931 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006853 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009539 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004369 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004138 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3444 %
Double Excitation Contribution (+/-): 0.1022 % / 0.5535 %
||T1||/||T2|| : 12.3094
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 | | -0.699240 |
| 7 3 | 1 1 | 51 | | 0.699240 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005103 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005778 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005582 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006733 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004145 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005778 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005582 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006733 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004145 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005103 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010935 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010361 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003893 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004860 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003285 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012964 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005229 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004377 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004330 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003685 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009466 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003395 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004339 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005271 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004063 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004807 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004079 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004860 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003285 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003685 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003395 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004339 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005271 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004807 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006120 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010935 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012964 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005229 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004063 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004079 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003762 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010361 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003893 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009466 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004377 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004330 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003759 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003759 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003939 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012425 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005055 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003509 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004228 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004209 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003669 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003652 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004019 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003430 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007421 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003915 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003856 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004307 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006299 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003823 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003990 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003314 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004051 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004280 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005532 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005058 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015596 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004071 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003246 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012622 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003305 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003517 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004186 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003483 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004281 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003730 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003939 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012425 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005055 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003509 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004228 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004209 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003669 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003652 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004019 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003430 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007421 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003915 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003856 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004307 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003517 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004186 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003483 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006299 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005532 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003823 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003990 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003314 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004051 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012622 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003305 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004280 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005058 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015596 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004071 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003246 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004281 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003730 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005780 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006666 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007716 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004839 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005527 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007387 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003595 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005780 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006666 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006120 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007716 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003762 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003595 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004839 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005527 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6210 %
Double Excitation Contribution (+/-): 0.2054 % / 1.1735 %
||T1||/||T2|| : 8.4568
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 | | 0.945898 |
| 5 1 | 2 3 | 30 | | -0.260190 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037237 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023486
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= 0.348535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064923 1.766656
2 0.116047 3.157807
3 0.348609 9.486144
Converged root to diff. -0.000074 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.873649932426702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.1536 % / 0.4862 %
||T1||/||T2|| : 12.4621
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 | | 0.695496 |
| 7 3 | 1 1 | 51 | | 0.695496 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005499 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006182 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006037 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006593 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004423 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006182 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006037 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006593 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004423 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005499 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008998 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004378 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003708 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004482 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004786 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003721 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003427 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010784 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003590 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004812 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004911 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004378 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003708 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003721 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003590 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003427 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004812 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004911 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004138 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004931 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008998 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009539 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004369 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003473 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006852 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010784 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004482 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004786 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004185 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004185 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004105 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012445 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005066 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003540 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004198 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012445 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004198 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005057 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004933 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004500 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003580 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003818 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007968 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003801 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004120 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005057 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004645 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006813 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005108 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004343 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003254 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004298 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015785 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004175 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012858 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003315 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003254 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008283 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004298 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004494 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003787 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012858 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012445 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004198 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004105 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012445 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005066 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003540 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004198 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004933 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004500 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003580 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003818 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007968 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005057 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003801 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004120 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005057 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003254 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012858 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004645 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006813 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005108 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004343 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003254 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008283 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012858 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003315 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004298 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004298 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015785 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004175 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004494 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003787 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004931 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006852 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009539 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004369 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004138 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3443 %
Double Excitation Contribution (+/-): 0.1022 % / 0.5536 %
||T1||/||T2|| : 12.3086
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 | | -0.699234 |
| 7 3 | 1 1 | 51 | | 0.699234 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005103 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005784 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005587 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006734 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004148 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005784 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005587 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006734 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004148 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005103 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010970 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010382 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003904 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004862 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003286 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012965 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005228 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004373 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004330 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003685 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009455 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003393 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004339 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005270 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004061 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004807 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004079 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004862 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003286 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003685 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003393 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004339 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005270 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004807 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006113 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010970 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012965 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005228 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004061 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004079 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003761 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010382 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003904 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009455 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004373 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004330 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003759 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003759 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003938 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012422 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005055 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003509 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004228 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004209 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003669 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003650 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004019 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003429 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007421 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003914 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003854 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004305 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006302 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003825 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003992 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003313 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004050 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004280 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005531 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005050 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015585 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004069 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003243 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012619 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003305 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003516 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004185 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003483 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004283 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003729 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003938 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012422 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005055 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003509 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004228 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004209 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003669 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003650 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004019 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003429 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007421 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003914 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003854 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004305 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003516 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004185 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003483 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006302 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005531 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003825 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003992 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003313 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004050 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012619 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003305 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004280 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005050 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015585 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004069 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003243 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004283 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003729 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005779 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006665 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007711 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004838 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005526 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007386 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003593 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005779 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006665 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006113 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007711 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003761 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003593 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004838 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005526 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6210 %
Double Excitation Contribution (+/-): 0.2054 % / 1.1735 %
||T1||/||T2|| : 8.4569
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 | | 0.945896 |
| 5 1 | 2 3 | 30 | | -0.260189 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037237 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023486
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= 0.116047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066764 1.816742
2 0.121216 3.298447
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= 0.121216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066732 1.815867
2 0.121120 3.295838
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.101139489774496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3650 %
Double Excitation Contribution (+/-): 0.1528 % / 0.4822 %
||T1||/||T2|| : 12.5093
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 | | 0.695256 |
| 7 3 | 1 1 | 51 | | 0.695256 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005553 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006243 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006070 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006618 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004445 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006243 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006070 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006618 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004445 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005553 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008866 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004106 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003618 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004467 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004791 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003711 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003328 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010675 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003564 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004775 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004869 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004106 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003618 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003711 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003564 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003328 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004775 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004869 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004102 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005033 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008866 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009417 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004329 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003458 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006924 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010675 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004467 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004791 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004220 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004220 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004074 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012404 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005053 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003533 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004193 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012404 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004193 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005056 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004941 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004469 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003542 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003807 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007964 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003781 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004075 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005056 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004665 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006820 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005097 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004339 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003250 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004294 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015589 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004138 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012821 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003313 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003250 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008255 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004294 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004494 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003788 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012821 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012404 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004193 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004074 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012404 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005053 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003533 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004193 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004941 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004469 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003542 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003807 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007964 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005056 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003781 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004075 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005056 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003250 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012821 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004665 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006820 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005097 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004339 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003250 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008255 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012821 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003313 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004294 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004294 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015589 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004138 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004494 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003788 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005033 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006924 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009417 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004329 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004102 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.1005 % / 0.5584 %
||T1||/||T2|| : 12.2791
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 | | -0.699041 |
| 7 3 | 1 1 | 51 | | 0.699041 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005163 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005907 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005659 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006784 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004184 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005907 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005659 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006784 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004184 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005163 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011832 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010918 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004160 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004547 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012935 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005204 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004350 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004334 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003677 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009334 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003372 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004310 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005239 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004040 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004782 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004061 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004547 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003677 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003372 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004310 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005239 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004782 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005849 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011832 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012935 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005204 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004040 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004061 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003667 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010918 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004160 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009334 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004350 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004334 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003792 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003792 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003925 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012392 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005051 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003511 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004227 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004210 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003661 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003613 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004018 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003419 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007426 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003920 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003836 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004301 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006363 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003844 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004008 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003314 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004046 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004279 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005554 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004647 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015490 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004054 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012585 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003312 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003523 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003473 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004288 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003733 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003925 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012392 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005051 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003511 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004227 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004210 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003661 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003613 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004018 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003419 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007426 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003920 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003836 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004301 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003523 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003473 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006363 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005554 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003844 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004008 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003314 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004046 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012585 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003312 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004279 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004647 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015490 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004054 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004288 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003733 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005773 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006656 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007653 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004830 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005516 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007373 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003560 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005773 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006656 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005849 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007653 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003667 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003560 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004830 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005516 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067095 1.825759
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067093 1.825701
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.155166042647110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.1527 % / 0.4815 %
||T1||/||T2|| : 12.5175
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 | | 0.695212 |
| 7 3 | 1 1 | 51 | | 0.695212 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005565 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006256 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006077 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006625 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004450 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006256 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006077 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006625 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004450 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005565 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008842 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004064 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003602 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004461 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004792 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003710 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003311 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010656 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003562 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004767 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004860 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004064 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003602 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003710 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003562 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003311 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004767 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004860 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004095 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005051 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008842 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009391 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004322 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003455 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006935 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010656 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004461 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004792 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004229 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004229 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004068 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012396 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005050 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003532 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004192 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012396 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004192 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005056 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004942 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004463 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003535 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003805 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007963 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003778 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004067 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005056 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004669 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006821 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005096 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004337 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003249 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004294 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015554 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004131 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012813 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003313 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003249 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008250 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004294 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004495 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003787 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012813 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012396 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004192 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004068 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012396 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005050 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003532 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004192 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004942 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004463 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003535 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003805 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007963 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005056 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003778 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004067 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005056 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003249 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012813 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004669 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006821 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005096 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004337 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003249 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008250 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012813 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003313 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004294 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004294 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015554 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004131 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004495 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003787 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005051 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006935 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009391 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004322 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004095 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003185
*******************************************************************************
--------------------------
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= 0.618834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1820831931 4.9547357248
2 0.3798715161 10.3368297761
3 0.5476630455 14.9026695498
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.040176128116158
@@ 6 2 -108.842387805046897
@@ 6 3 -108.674596275648057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1986 %
Double Excitation Contribution : 5.8014 %
||T1||/||T2|| : 4.0296
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 | | 0.964563 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073020 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.124930 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072165 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.055474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3095 %
Double Excitation Contribution : 4.6905 %
||T1||/||T2|| : 4.5077
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 | | 0.946958 |
| 5 2 | 2 1 | 26 | | -0.197352 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048991 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.090575 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.044905 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5180 %
Double Excitation Contribution : 65.4820 %
||T1||/||T2|| : 0.7260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.553481 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603874 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.235560 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.411775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.117504
Printed all double excitations greater than 0.161842
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= 0.547663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184215 5.012739
2 0.382344 10.404122
3 0.551359 15.003229
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= 0.551359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184112 5.009931
2 0.382224 10.400842
3 0.551177 14.998289
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= 0.551177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184116 5.010064
2 0.382230 10.400998
3 0.551187 14.998561
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.671072336686919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1642 %
Double Excitation Contribution : 5.8358 %
||T1||/||T2|| : 4.0169
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 | | 0.964310 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072822 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.125871 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072823 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.055656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3368 %
Double Excitation Contribution : 4.6632 %
||T1||/||T2|| : 4.5216
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 | | 0.946796 |
| 5 2 | 2 1 | 26 | | -0.198382 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048753 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.089449 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.044478 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1884 %
Double Excitation Contribution : 64.8116 %
||T1||/||T2|| : 0.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.559058 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.599986 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.232157 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.411093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.118640
Printed all double excitations greater than 0.161011
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= 0.382230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188303 5.123977
2 0.387175 10.535572
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= 0.387175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188195 5.121048
2 0.387047 10.532090
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= 0.387047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188198 5.121121
2 0.387050 10.532177
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.835208917531943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1107 %
Double Excitation Contribution : 5.8893 %
||T1||/||T2|| : 3.9975
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 | | 0.963880 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072347 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.127475 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.073887 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.055962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194021
Printed all double excitations greater than 0.048536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3917 %
Double Excitation Contribution : 4.6083 %
||T1||/||T2|| : 4.5497
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 | | 0.946473 |
| 5 2 | 2 1 | 26 | | -0.200458 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048245 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.087170 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043597 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042934
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192035 5.225527
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191972 5.223827
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.030287207188550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0843 %
Double Excitation Contribution : 5.9157 %
||T1||/||T2|| : 3.9880
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 | | 0.963593 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071796 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.128533 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.074548 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.056132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193994
Printed all double excitations greater than 0.048644
*******************************************************************************
--------------------------
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= 0.625485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1415352803 3.8513708903
2 0.3377064210 9.1894591710
3 0.5375961955 14.6287366256
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.080724040931372
@@ 6 2 -108.884552900223753
@@ 6 3 -108.684663125687095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7042 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0748 %
||T1||/||T2|| : 8.7277
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 | | 0.984776 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025263 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.044868 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9588 %
Double Excitation Contribution (+/-): 0.1259 % / 0.9153 %
||T1||/||T2|| : 9.7488
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 | | 0.956887 |
| 5 2 | 2 1 | 26 | | -0.222962 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023578 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.032716 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.021422 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021229 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.022668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5021 %
Double Excitation Contribution (+/-): 12.1512 % / 71.3467 %
||T1||/||T2|| : 0.4446
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 | | -0.127442 |
| 6 1 | 1 2 | 9 | | 0.368561 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.568723 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.326072 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.570184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.081246
Printed all double excitations greater than 0.182754
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= 0.537596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143980 3.917884
2 0.340315 9.260447
3 0.542862 14.772036
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= 0.542862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143845 3.914222
2 0.340171 9.256525
3 0.542566 14.763961
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= 0.542566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143852 3.914421
2 0.340179 9.256737
3 0.542582 14.764404
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.679677456249777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7002 %
Double Excitation Contribution (+/-): 0.2193 % / 1.0805 %
||T1||/||T2|| : 8.7139
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 | | 0.984627 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025033 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.023349 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045180 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9656 %
Double Excitation Contribution (+/-): 0.1255 % / 0.9089 %
||T1||/||T2|| : 9.7813
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 | | 0.956519 |
| 5 2 | 2 1 | 26 | | -0.224253 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023401 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.032284 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.021252 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021005 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.022547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2085 %
Double Excitation Contribution (+/-): 11.6241 % / 70.1673 %
||T1||/||T2|| : 0.4718
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 | | -0.128317 |
| 6 1 | 1 2 | 9 | | 0.390939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.557964 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.318917 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.571905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.085343
Printed all double excitations greater than 0.180877
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= 0.340179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148327 4.036173
2 0.345075 9.389965
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= 0.345075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148239 4.033788
2 0.344978 9.387327
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.877281390577167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6964 %
Double Excitation Contribution (+/-): 0.2157 % / 1.0879 %
||T1||/||T2|| : 8.7012
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 | | 0.984349 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024564 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024600 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045612 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9792 %
Double Excitation Contribution (+/-): 0.1247 % / 0.8961 %
||T1||/||T2|| : 9.8469
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 | | 0.955779 |
| 5 2 | 2 1 | 26 | | -0.226776 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023037 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.031452 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.020911 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.020544 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.022226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020207
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151548 4.123833
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151502 4.122585
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.070757093705595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6975 %
Double Excitation Contribution (+/-): 0.2124 % / 1.0900 %
||T1||/||T2|| : 8.7050
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 | | 0.984162 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024209 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.025395 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045790 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022825
*******************************************************************************
--------------------------
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= 0.618834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1820831931 4.9547357248
2 0.3798715161 10.3368297761
3 0.5476630455 14.9026695498
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.040176128116158
@@ 7 2 -108.842387805046911
@@ 7 3 -108.674596275648071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1986 %
Double Excitation Contribution : 5.8014 %
||T1||/||T2|| : 4.0296
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 | | 0.964563 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073020 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072165 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.124930 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3095 %
Double Excitation Contribution : 4.6905 %
||T1||/||T2|| : 4.5077
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 | | 0.946958 |
| 5 3 | 2 1 | 29 | | -0.197352 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048991 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.090575 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.044905 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.044442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5180 %
Double Excitation Contribution : 65.4820 %
||T1||/||T2|| : 0.7260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.553481 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.235560 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603874 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.411775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.117504
Printed all double excitations greater than 0.161842
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= 0.547663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184215 5.012739
2 0.382344 10.404122
3 0.551359 15.003229
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= 0.551359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184112 5.009931
2 0.382224 10.400842
3 0.551177 14.998289
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= 0.551177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184116 5.010064
2 0.382230 10.400998
3 0.551187 14.998561
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.671072336686919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1642 %
Double Excitation Contribution : 5.8358 %
||T1||/||T2|| : 4.0169
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 | | 0.964310 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072822 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072823 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.125871 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3368 %
Double Excitation Contribution : 4.6632 %
||T1||/||T2|| : 4.5216
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 | | 0.946796 |
| 5 3 | 2 1 | 29 | | -0.198382 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048753 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.089449 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.044478 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.044429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1884 %
Double Excitation Contribution : 64.8116 %
||T1||/||T2|| : 0.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.559058 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.232157 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.599986 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.411093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.118640
Printed all double excitations greater than 0.161011
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= 0.382230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188303 5.123977
2 0.387175 10.535572
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= 0.387175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188195 5.121048
2 0.387047 10.532090
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= 0.387047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188198 5.121121
2 0.387050 10.532177
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.835208917531943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1107 %
Double Excitation Contribution : 5.8893 %
||T1||/||T2|| : 3.9975
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 | | 0.963880 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072347 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.073887 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.127475 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194021
Printed all double excitations greater than 0.048536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3917 %
Double Excitation Contribution : 4.6083 %
||T1||/||T2|| : 4.5497
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 | | 0.946473 |
| 5 3 | 2 1 | 29 | | -0.200458 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048245 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.087170 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043597 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.044311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042934
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192035 5.225527
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191972 5.223827
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.030287207188550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0843 %
Double Excitation Contribution : 5.9157 %
||T1||/||T2|| : 3.9880
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 | | 0.963593 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071796 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.074548 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.128533 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193994
Printed all double excitations greater than 0.048644
*******************************************************************************
--------------------------
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= 0.625485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1415352803 3.8513708903
2 0.3377064210 9.1894591710
3 0.5375961955 14.6287366256
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.080724040931372
@@ 7 2 -108.884552900223753
@@ 7 3 -108.684663125687095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7042 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0748 %
||T1||/||T2|| : 8.7277
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 | | 0.984776 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025263 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.044868 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9588 %
Double Excitation Contribution (+/-): 0.1259 % / 0.9153 %
||T1||/||T2|| : 9.7488
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 | | 0.956887 |
| 5 3 | 2 1 | 29 | | -0.222962 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023578 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.032716 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.021422 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021229 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.022668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5021 %
Double Excitation Contribution (+/-): 12.1512 % / 71.3467 %
||T1||/||T2|| : 0.4446
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 | | -0.127442 |
| 7 1 | 1 2 | 9 | | 0.368561 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.326072 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.568723 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.570184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.081246
Printed all double excitations greater than 0.182754
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= 0.537596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143980 3.917884
2 0.340315 9.260447
3 0.542862 14.772036
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= 0.542862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143845 3.914222
2 0.340171 9.256525
3 0.542566 14.763961
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= 0.542566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143852 3.914421
2 0.340179 9.256737
3 0.542582 14.764404
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.679677456249763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7002 %
Double Excitation Contribution (+/-): 0.2193 % / 1.0805 %
||T1||/||T2|| : 8.7139
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 | | 0.984627 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025033 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045180 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.023349 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9656 %
Double Excitation Contribution (+/-): 0.1255 % / 0.9089 %
||T1||/||T2|| : 9.7813
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 | | 0.956519 |
| 5 3 | 2 1 | 29 | | -0.224253 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023401 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.032284 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.021252 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021005 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.022547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2085 %
Double Excitation Contribution (+/-): 11.6241 % / 70.1673 %
||T1||/||T2|| : 0.4718
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 | | -0.128317 |
| 7 1 | 1 2 | 9 | | 0.390939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.318917 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.557964 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.571905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.085343
Printed all double excitations greater than 0.180877
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= 0.340179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148327 4.036173
2 0.345075 9.389965
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= 0.345075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148239 4.033788
2 0.344978 9.387327
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.877281390577181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6964 %
Double Excitation Contribution (+/-): 0.2157 % / 1.0879 %
||T1||/||T2|| : 8.7012
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 | | 0.984349 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024564 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045612 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024600 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9792 %
Double Excitation Contribution (+/-): 0.1247 % / 0.8961 %
||T1||/||T2|| : 9.8469
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 | | 0.955779 |
| 5 3 | 2 1 | 29 | | -0.226776 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023037 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.031452 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.020911 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.020544 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.022226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020207
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151548 4.123833
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151502 4.122585
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.070757093705595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6975 %
Double Excitation Contribution (+/-): 0.2124 % / 1.0900 %
||T1||/||T2|| : 8.7050
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 | | 0.984162 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024209 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045790 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.025395 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022825
*******************************************************************************
--------------------------
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= 0.824352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1270029266 3.4559254305
2 0.1491740537 4.0592324895
3 0.7560703918 20.5737219200
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.095256394624528
@@ 8 2 -109.073085267483577
@@ 8 3 -108.466188929424206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7052 %
Double Excitation Contribution : 2.2948 %
||T1||/||T2|| : 6.5251
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 | | -0.695881 |
| 7 2 | 1 1 | 10 | | 0.695881 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008706 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008706 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011215 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007089 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011215 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007089 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013065 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012924 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019261 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008666 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009390 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007326 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008926 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007326 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008926 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016889 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014333 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009390 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014471 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014113 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012924 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016889 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014333 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009390 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019261 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008666 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009390 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014471 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013065 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014113 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006497 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006497 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023928 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008201 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023928 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008201 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008495 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006728 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007710 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006246 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007094 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006139 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014485 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008880 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008880 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010528 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010528 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006785 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006903 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008508 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025102 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006785 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006903 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008508 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008318 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007644 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025102 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023928 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008201 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023928 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008201 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008880 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008495 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006728 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007710 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006246 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007094 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006139 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014485 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008880 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006785 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006785 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006903 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010528 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006903 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010528 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025102 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025102 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008508 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008508 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008318 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007644 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012924 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009390 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010442 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006483 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017563 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006412 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008589 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015645 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007444 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014471 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007216 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018611 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006308 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.010587 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009390 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006694 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008395 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006076 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012924 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009390 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.010587 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009390 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008589 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007216 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018611 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006308 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017563 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015645 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007444 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014471 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006412 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006694 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010442 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006483 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008395 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.006059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2489 %
Double Excitation Contribution : 3.7511 %
||T1||/||T2|| : 5.0655
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 | | 0.691376 |
| 7 2 | 1 1 | 10 | | 0.691376 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048338 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.069934 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048338 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.069934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9232 %
Double Excitation Contribution : 99.0768 %
||T1||/||T2|| : 0.0965
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 | | -0.040926 |
| 7 2 | 1 1 | 10 | | -0.040927 |
| 8 1 | 1 3 | 7 | | -0.071500 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.674660 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.674637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.019216
Printed all double excitations greater than 0.199075
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= 0.756070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133090 3.621559
2 0.154827 4.213067
3 0.764519 20.803607
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= 0.764519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132392 3.602562
2 0.154176 4.195351
3 0.763532 20.776763
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= 0.763532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132473 3.604783
2 0.154252 4.197411
3 0.763648 20.779920
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= 0.763648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132464 3.604533
2 0.154243 4.197177
3 0.763634 20.779549
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.458624925316656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6627 %
Double Excitation Contribution : 2.3373 %
||T1||/||T2|| : 6.4642
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 | | -0.695615 |
| 7 2 | 1 1 | 10 | | 0.695615 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008763 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008763 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011296 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007148 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011296 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007148 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013151 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012941 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.020709 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009569 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009340 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007569 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009086 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007569 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009086 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.018069 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.015144 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009340 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014486 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014248 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012941 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.018069 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.015144 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009340 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.020709 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009569 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009340 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014486 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013151 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014248 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006532 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006532 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023956 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008208 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023956 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008208 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008510 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006738 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007664 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006188 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007096 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006152 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014513 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008911 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008911 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010622 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010622 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006794 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006898 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008517 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025130 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006794 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006898 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008517 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008333 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007662 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025130 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023956 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008208 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023956 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008208 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008911 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008510 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006738 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007664 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006188 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007096 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006152 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014513 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008911 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006794 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006794 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006898 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010622 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006898 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010622 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025130 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025130 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008517 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008517 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008333 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007662 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012941 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009340 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010423 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006468 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017601 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006396 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008594 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015057 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007257 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014486 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007214 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018697 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006292 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011403 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009340 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006679 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008412 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012941 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009340 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011403 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009340 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008594 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007214 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018697 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006292 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017601 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015057 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007257 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014486 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006396 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006679 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010423 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006468 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.006115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2011 %
Double Excitation Contribution : 3.7989 %
||T1||/||T2|| : 5.0322
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 | | 0.691097 |
| 7 2 | 1 1 | 10 | | 0.691097 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048184 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.069696 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048184 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.069696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9346 %
Double Excitation Contribution : 99.0654 %
||T1||/||T2|| : 0.0971
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 | | -0.039005 |
| 7 2 | 1 1 | 10 | | -0.039005 |
| 8 1 | 1 3 | 7 | | -0.072328 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.672002 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.671987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.019335
Printed all double excitations greater than 0.199063
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= 0.154243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162322 4.417008
2 0.182772 4.973489
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= 0.182772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161464 4.393653
2 0.181934 4.950670
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= 0.181934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161488 4.394320
2 0.181958 4.951322
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.040301563116159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3971 %
Double Excitation Contribution : 2.6029 %
||T1||/||T2|| : 6.1171
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 | | -0.693970 |
| 7 2 | 1 1 | 10 | | 0.693970 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009160 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009160 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011784 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007504 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011784 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007504 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013524 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012976 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027815 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013875 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006471 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009121 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.008923 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009935 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.008923 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009935 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023802 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018988 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007600 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009121 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014506 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014900 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012976 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023802 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018988 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007600 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009121 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027815 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013875 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006471 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009121 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014506 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013524 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014900 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006769 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006769 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024027 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008235 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024027 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008235 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008576 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006731 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007356 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007061 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014630 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009039 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009039 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011066 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011066 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006837 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006850 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008555 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025187 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006837 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006850 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008555 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008390 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007749 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025187 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024027 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008235 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024027 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008235 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009039 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008576 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006731 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007356 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007061 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014630 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009039 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006837 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006837 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006850 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011066 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006850 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011066 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025187 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025187 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008555 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008555 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008390 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007749 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012976 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011891 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010273 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009121 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010256 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017622 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008572 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007879 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011674 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014506 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007187 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018997 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015386 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009121 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006567 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008487 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011891 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010273 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012976 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009121 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007879 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015386 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009121 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008572 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007187 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018997 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017622 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011674 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014506 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006567 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010256 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197380
Printed all double excitations greater than 0.006453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9331 %
Double Excitation Contribution : 4.0669 %
||T1||/||T2|| : 4.8568
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 | | 0.689460 |
| 7 2 | 1 1 | 10 | | 0.689460 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.046620 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.067648 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.046620 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.067648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040333
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162107 4.411168
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162090 4.410688
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.060169519817237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3913 %
Double Excitation Contribution : 2.6087 %
||T1||/||T2|| : 6.1101
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 | | -0.693933 |
| 7 2 | 1 1 | 10 | | 0.693933 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009168 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009168 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011795 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007511 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011795 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007511 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013525 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012976 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027945 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013964 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006510 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009117 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.008954 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009955 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.008954 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009955 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023910 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019067 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007636 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009117 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014506 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014904 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012976 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023910 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019067 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007636 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009117 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027945 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013964 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006510 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009117 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014506 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013525 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014904 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006775 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006775 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024026 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008235 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024026 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008235 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008577 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006730 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007353 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007059 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014632 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009042 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009042 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011071 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011071 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006837 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006848 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008555 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025186 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006837 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006848 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008555 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008394 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007749 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025186 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024026 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008235 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024026 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008235 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009042 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008577 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006730 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007353 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007059 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014632 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009042 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006837 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006837 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006848 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011071 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006848 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011071 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025186 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025186 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008555 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008555 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008394 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007749 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012976 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.012043 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010368 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009117 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010252 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017615 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008570 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.008009 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011609 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014506 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007186 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018994 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015471 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009117 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006566 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008488 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.012043 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010368 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012976 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009117 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.008009 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015471 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009117 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008570 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007186 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018994 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017615 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011609 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014506 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006566 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010252 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.006461
*******************************************************************************
--------------------------
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= 0.736762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1018161807 2.7705592108
2 0.1314204008 3.5761310186
3 0.6163659760 16.7721713872
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.120443140522752
@@ 8 2 -109.090838920407862
@@ 8 3 -108.605893345176398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3552 %
Double Excitation Contribution (+/-): 0.1068 % / 0.5379 %
||T1||/||T2|| : 12.4136
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 | | 0.699722 |
| 7 2 | 1 1 | 10 | | 0.699722 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004956 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004956 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006598 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004049 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006598 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004049 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007331 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005179 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004312 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005433 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005371 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005433 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005371 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012902 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006619 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003815 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006799 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012902 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004004 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006619 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005179 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004312 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007331 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003815 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003680 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003680 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012455 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004226 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003956 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005053 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003494 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004199 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003673 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003733 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004011 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003442 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007394 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004298 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003871 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003872 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006113 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005439 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006152 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015699 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004078 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003775 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003941 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003498 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004180 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003501 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003717 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005536 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003280 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003305 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004052 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004277 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004266 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003708 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012664 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003956 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005053 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003494 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012455 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004226 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004298 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004199 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003673 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003733 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004011 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003442 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007394 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003871 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003872 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003305 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006113 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003775 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003941 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003498 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003501 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005439 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004052 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004180 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005536 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003280 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012664 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004277 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006152 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015699 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004078 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003717 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004266 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003708 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005782 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006668 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003291 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004870 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004400 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005332 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003348 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005492 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004404 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004621 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005738 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003575 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007400 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003698 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009283 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003375 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003437 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004315 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006799 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003291 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004004 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005782 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006668 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004870 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004621 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003375 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004404 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003698 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009283 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005492 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005738 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003575 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007400 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003437 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004400 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005332 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003348 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.003212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8655 %
Double Excitation Contribution (+/-): 0.1244 % / 1.0102 %
||T1||/||T2|| : 9.3350
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 | | 0.699402 |
| 7 2 | 1 1 | 10 | | -0.699402 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025591 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035553 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025591 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7858 %
Double Excitation Contribution (+/-): 0.6665 % / 97.5476 %
||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 | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.041784 |
| 8 1 | 1 3 | 7 | | -0.119999 |
| 8 1 | 3 3 | 9 | | -0.027771 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.683310 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.683309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.026727
Printed all double excitations greater than 0.198206
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= 0.616366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107369 2.921654
2 0.137317 3.736590
3 0.622714 16.944906
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= 0.622714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107115 2.914754
2 0.137044 3.729156
3 0.622397 16.936289
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= 0.622397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107128 2.915096
2 0.137057 3.729517
3 0.622413 16.936710
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.599846658621189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3511 %
Double Excitation Contribution (+/-): 0.1050 % / 0.5439 %
||T1||/||T2|| : 12.3735
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 | | 0.699546 |
| 7 2 | 1 1 | 10 | | 0.699546 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005007 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005007 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006647 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004084 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006647 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004084 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007347 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005678 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004644 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005564 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005451 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005564 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005451 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013323 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006906 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003856 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006546 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013323 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003911 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006906 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005678 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004644 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007347 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003856 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003707 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003707 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012449 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004227 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003953 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005055 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003500 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004204 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003674 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003704 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004015 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003440 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007406 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004303 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003891 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003870 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006184 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005478 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005747 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015670 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004079 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003791 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003958 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003505 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004183 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003495 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003543 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005535 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003290 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003309 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004053 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004279 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004273 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003717 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012654 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003953 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005055 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003500 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012449 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004227 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004303 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004204 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003674 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003704 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004015 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003440 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007406 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003891 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003870 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003309 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006184 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003791 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003958 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003505 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003495 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005478 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004053 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004183 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005535 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003290 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012654 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004279 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005747 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015670 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004079 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003543 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004273 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003717 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005783 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006670 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003841 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003446 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004857 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004381 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005313 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003340 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005488 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004395 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004081 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005417 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003472 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007398 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003694 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009267 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003716 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003422 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004322 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006546 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003841 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003911 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003446 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005783 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006670 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004857 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004081 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003716 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004395 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003694 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009267 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005488 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005417 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003472 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007398 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003422 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004381 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005313 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003340 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.003222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8667 %
Double Excitation Contribution (+/-): 0.1227 % / 1.0106 %
||T1||/||T2|| : 9.3400
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 | | 0.699256 |
| 7 2 | 1 1 | 10 | | -0.699256 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025190 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035236 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025190 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8332 %
Double Excitation Contribution (+/-): 0.6639 % / 97.5029 %
||T1||/||T2|| : 0.1367
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 | | 0.042735 |
| 8 1 | 1 3 | 7 | | -0.121462 |
| 8 1 | 3 3 | 9 | | -0.027896 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682908 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.027079
Printed all double excitations greater than 0.198158
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= 0.137057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120811 3.287443
2 0.152027 4.136855
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= 0.152027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120518 3.279459
2 0.151695 4.127840
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= 0.151695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120524 3.279633
2 0.151702 4.128029
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.070557031817685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3416 %
Double Excitation Contribution (+/-): 0.1007 % / 0.5577 %
||T1||/||T2|| : 12.2831
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 | | 0.699066 |
| 7 2 | 1 1 | 10 | | 0.699066 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005156 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005156 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006777 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004178 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006777 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004178 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007346 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006831 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005411 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005890 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005647 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005890 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005647 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014243 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007551 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003424 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003944 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005879 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014243 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003677 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007551 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003424 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006831 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005411 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007346 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003944 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003787 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003787 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012397 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004227 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003927 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005051 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003511 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004210 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003663 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003617 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004018 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003421 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007425 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004301 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003920 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003839 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006354 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005553 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004695 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015507 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004058 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003840 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004005 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003522 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004184 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003474 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005517 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003312 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003314 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004047 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004279 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004286 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003733 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012590 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003927 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005051 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003511 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012397 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004227 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004301 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004210 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003663 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003617 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004018 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003421 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007425 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003920 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003839 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003314 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006354 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003840 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004005 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003522 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003474 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005553 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004047 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004184 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005517 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003312 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012590 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004279 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004695 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015507 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004058 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004286 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003733 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005773 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006657 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005142 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004220 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004830 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004314 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005243 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003314 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005434 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004354 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004582 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007375 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003678 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009162 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004507 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003373 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004334 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005879 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005142 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003677 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004220 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005773 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006657 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004830 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004507 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004354 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003678 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009162 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005434 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004582 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007375 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003373 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004314 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005243 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003314 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8760 %
Double Excitation Contribution (+/-): 0.1184 % / 1.0055 %
||T1||/||T2|| : 9.3793
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 | | 0.698875 |
| 7 2 | 1 1 | 10 | | -0.698875 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023958 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.034182 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023958 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.034182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021203
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121132 3.296164
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121121 3.295857
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.101138809542761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3412 %
Double Excitation Contribution (+/-): 0.1005 % / 0.5583 %
||T1||/||T2|| : 12.2795
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 | | 0.699045 |
| 7 2 | 1 1 | 10 | | 0.699045 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005163 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005163 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006783 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004183 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006783 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004183 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007343 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006877 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005446 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005904 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005658 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005904 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005658 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014277 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007580 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003436 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003945 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005852 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014277 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003669 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007580 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003436 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006877 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005446 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007343 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003945 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003792 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003792 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012394 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004226 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003925 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005051 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003511 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004210 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003661 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003614 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004018 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003419 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007426 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004301 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003920 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003837 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006362 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005554 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004652 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015496 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004055 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003843 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004008 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003522 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004184 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003473 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005516 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003312 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003314 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004046 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004279 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004287 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003733 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012586 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003925 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005051 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003511 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012394 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004226 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004301 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004210 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003661 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003614 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004018 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003419 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007426 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003920 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003837 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003314 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006362 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003843 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004008 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003522 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003473 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005554 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004046 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004184 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005516 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003312 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012586 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004279 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004652 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015496 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004055 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004287 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003733 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005773 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006656 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005194 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004253 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004830 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004310 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005239 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003312 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005428 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004351 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004549 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007373 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003678 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009152 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004541 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003372 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004334 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005852 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005194 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003669 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004253 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005773 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006656 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004830 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004541 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004351 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003678 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009152 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005428 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004549 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007373 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003372 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004310 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005239 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003312 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6748259918
Total MP2 energy: -109.2576108897
Total CC2 energy: -109.2957938164
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6293529 | 17.12556 | 138126.988 | 91.97 |
| ^1Ag | 2 | 0.6509376 | 17.71291 | 142864.279 | 86.11 |
| ^1Ag | 3 | 0.7362648 | 20.03478 | 161591.444 | 71.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5909116 | 16.07952 | 129690.097 | 96.35 |
| ^3Ag | 2 | 0.6172290 | 16.79566 | 135466.105 | 96.90 |
| ^3Ag | 3 | 0.7270273 | 19.78342 | 159564.037 | 94.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4573724 | 12.44574 | 100381.640 | 81.31 |
| ^1B3u | 2 | 0.6599371 | 17.95780 | 144839.453 | 95.35 |
| ^1B3u | 3 | 0.7434631 | 20.23066 | 163171.283 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3899559 | 10.61124 | 85585.421 | 95.96 |
| ^3B3u | 2 | 0.6368257 | 17.32891 | 139767.090 | 98.60 |
| ^3B3u | 3 | 0.7302085 | 19.86998 | 160262.247 | 95.47 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4573723 | 12.44573 | 100381.619 | 81.31 |
| ^1B2u | 2 | 0.6599368 | 17.95779 | 144839.378 | 95.35 |
| ^1B2u | 3 | 0.7434619 | 20.23063 | 163171.035 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3899568 | 10.61126 | 85585.616 | 95.96 |
| ^3B2u | 2 | 0.6368253 | 17.32890 | 139767.002 | 98.60 |
| ^3B2u | 3 | 0.7302066 | 19.86993 | 160261.833 | 95.47 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7399621 | 20.13539 | 162402.899 | 74.07 |
| ^1B1g | 2 | 0.7479746 | 20.35343 | 164161.458 | 75.76 |
| ^1B1g | 3 | 0.9517849 | 25.89938 | 208892.635 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7395327 | 20.12371 | 162308.655 | 93.50 |
| ^3B1g | 2 | 0.7471832 | 20.33189 | 163987.762 | 91.96 |
| ^3B1g | 3 | 0.9522100 | 25.91095 | 208985.940 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2709821 | 7.37380 | 59473.690 | 97.03 |
| ^1B1u | 2 | 0.3672044 | 9.99214 | 80592.055 | 96.18 |
| ^1B1u | 3 | 0.5455260 | 14.84452 | 119729.120 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1538341 | 4.18604 | 33762.677 | 99.34 |
| ^3B1u | 2 | 0.2001868 | 5.44736 | 43935.929 | 99.30 |
| ^3B1u | 3 | 0.3954521 | 10.76080 | 86791.695 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2360099 | 6.42216 | 51798.185 | 93.88 |
| ^1B2g | 2 | 0.4739960 | 12.89809 | 104030.086 | 97.28 |
| ^1B2g | 3 | 0.7189964 | 19.56489 | 157801.467 | 82.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2003984 | 5.45312 | 43982.360 | 98.32 |
| ^3B2g | 2 | 0.4275042 | 11.63298 | 93826.315 | 99.25 |
| ^3B2g | 3 | 0.7016074 | 19.09171 | 153985.015 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2360099 | 6.42216 | 51798.185 | 93.88 |
| ^1B3g | 2 | 0.4739960 | 12.89809 | 104030.086 | 97.28 |
| ^1B3g | 3 | 0.7189964 | 19.56489 | 157801.467 | 82.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2003984 | 5.45312 | 43982.360 | 98.32 |
| ^3B3g | 2 | 0.4275042 | 11.63298 | 93826.315 | 99.25 |
| ^3B3g | 3 | 0.7016074 | 19.09171 | 153985.015 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2421002 | 6.58788 | 53134.851 | 97.55 |
| ^1Au | 2 | 0.2709822 | 7.37380 | 59473.718 | 97.03 |
| ^1Au | 3 | 0.8801700 | 23.95064 | 193174.981 | 91.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2001859 | 5.44733 | 43935.717 | 99.30 |
| ^3Au | 2 | 0.2388482 | 6.49939 | 52421.117 | 99.08 |
| ^3Au | 3 | 0.8752409 | 23.81652 | 192093.162 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6664409458
2 ^1Ag -108.6448562603
3 ^1Ag -108.5595290171
1 ^3Ag -108.7048822489
2 ^3Ag -108.6785648192
3 ^3Ag -108.5687665625
1 ^1B3u -108.8384214067
2 ^1B3u -108.6358567042
3 ^1B3u -108.5523307391
1 ^3B3u -108.9058379403
2 ^3B3u -108.6589680932
3 ^3B3u -108.5655852848
1 ^1B2u -108.8384215033
2 ^1B2u -108.6358570481
3 ^1B2u -108.5523318718
1 ^3B2u -108.9058370516
2 ^3B2u -108.6589684905
3 ^3B2u -108.5655871702
1 ^1B1g -108.5558317560
2 ^1B1g -108.5478191693
3 ^1B1g -108.3440089324
1 ^3B1g -108.5562611631
2 ^3B1g -108.5486105875
3 ^3B1g -108.3435838016
1 ^1B1u -109.0248117422
2 ^1B1u -108.9285893919
3 ^1B1u -108.7502678012
1 ^3B1u -109.1419597392
2 ^3B1u -109.0956069906
3 ^3B1u -108.9003417552
1 ^1B2g -109.0597839184
2 ^1B2g -108.8217978647
3 ^1B2g -108.5767974223
1 ^3B2g -109.0953954370
2 ^3B2g -108.8682896647
3 ^3B2g -108.5941864564
1 ^1B3g -109.0597839184
2 ^1B3g -108.8217978647
3 ^1B3g -108.5767974223
1 ^3B3g -109.0953954370
2 ^3B3g -108.8682896647
3 ^3B3g -108.5941864564
1 ^1Au -109.0536936189
2 ^1Au -109.0248116172
3 ^1Au -108.4156238331
1 ^3Au -109.0956079600
2 ^3Au -109.0569456329
3 ^3Au -108.4205529636
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.2957938164
Total CCSD energy: -109.1737260639
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3163447 | 8.60818 | 69429.630 | 0.99 |
| ^1Ag | 2 | 0.3777140 | 10.27812 | 82898.644 | 0.03 |
| ^1Ag | 3 | 0.4546873 | 12.37267 | 99792.323 | 6.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5071455 | 13.80013 | 111305.573 | 10.19 |
| ^3Ag | 2 | 0.5659839 | 15.40120 | 124219.102 | 54.82 |
| ^3Ag | 3 | 0.6030808 | 16.41066 | 132360.929 | 94.34 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3912107 | 10.64539 | 85860.827 | 35.66 |
| ^1B3u | 2 | 0.4995019 | 13.59214 | 109627.993 | 33.79 |
| ^1B3u | 3 | 0.5253994 | 14.29684 | 115311.834 | 33.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3711118 | 10.09847 | 81449.621 | 89.61 |
| ^3B3u | 2 | 0.3836419 | 10.43943 | 84199.661 | 6.13 |
| ^3B3u | 3 | 0.4478190 | 12.18578 | 98284.917 | 32.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3912103 | 10.64537 | 85860.744 | 35.65 |
| ^1B2u | 2 | 0.4610112 | 12.54475 | 101180.270 | 0.06 |
| ^1B2u | 3 | 0.4995018 | 13.59214 | 109627.982 | 33.79 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3711118 | 10.09847 | 81449.621 | 89.61 |
| ^3B2u | 2 | 0.3836419 | 10.43943 | 84199.661 | 6.13 |
| ^3B2u | 3 | 0.4478190 | 12.18578 | 98284.916 | 32.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3777140 | 10.27812 | 82898.646 | 0.02 |
| ^1B1g | 2 | 0.4546894 | 12.37273 | 99792.779 | 3.69 |
| ^1B1g | 3 | 0.4567272 | 12.42818 | 100240.042 | 0.85 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3146695 | 8.56259 | 69061.961 | 0.23 |
| ^3B1g | 2 | 0.3744051 | 10.18808 | 82172.424 | 0.85 |
| ^3B1g | 3 | 0.4757833 | 12.94672 | 104422.365 | 10.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2015505 | 5.48447 | 44235.213 | 95.36 |
| ^1B1u | 2 | 0.3314809 | 9.02005 | 72751.640 | 95.62 |
| ^1B1u | 3 | 0.5880757 | 16.00235 | 129067.689 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0607395 | 1.65281 | 13330.777 | 99.42 |
| ^3B1u | 2 | 0.1262588 | 3.43568 | 27710.600 | 99.32 |
| ^3B1u | 3 | 0.3559197 | 9.68507 | 78115.351 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2015733 | 5.48509 | 44240.215 | 94.54 |
| ^1B2g | 2 | 0.4068615 | 11.07126 | 89295.776 | 95.93 |
| ^1B2g | 3 | 0.6188335 | 16.83932 | 135818.255 | 53.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1576284 | 4.28929 | 34595.437 | 98.79 |
| ^3B2g | 2 | 0.3581105 | 9.74468 | 78596.170 | 99.08 |
| ^3B2g | 3 | 0.6254854 | 17.02032 | 137278.169 | 80.11 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2015733 | 5.48509 | 44240.215 | 94.54 |
| ^1B3g | 2 | 0.4068615 | 11.07126 | 89295.776 | 95.93 |
| ^1B3g | 3 | 0.6188335 | 16.83932 | 135818.255 | 53.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1576284 | 4.28929 | 34595.437 | 98.79 |
| ^3B3g | 2 | 0.3581105 | 9.74468 | 78596.170 | 99.08 |
| ^3B3g | 3 | 0.6254854 | 17.02032 | 137278.169 | 80.11 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1788950 | 4.86798 | 39262.920 | 96.83 |
| ^1Au | 2 | 0.2015505 | 5.48447 | 44235.231 | 95.36 |
| ^1Au | 3 | 0.8243524 | 22.43177 | 180924.427 | 80.43 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1262585 | 3.43567 | 27710.543 | 99.32 |
| ^3Au | 2 | 0.1648794 | 4.48660 | 36186.856 | 98.90 |
| ^3Au | 3 | 0.7367615 | 20.04830 | 161700.468 | 3.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8573813924
2 ^1Ag -108.7960120481
3 ^1Ag -108.7190387804
1 ^3Ag -108.6665805544
2 ^3Ag -108.6077421839
3 ^3Ag -108.5706452928
1 ^1B3u -108.7825153462
2 ^1B3u -108.6742241702
3 ^1B3u -108.6483266853
1 ^3B3u -108.8026142823
2 ^3B3u -108.7900841752
3 ^3B3u -108.7259070292
1 ^1B2u -108.7825157259
2 ^1B2u -108.7127148274
3 ^1B2u -108.6742242221
1 ^3B2u -108.8026142821
2 ^3B2u -108.7900841761
3 ^3B2u -108.7259070302
1 ^1B1g -108.7960120370
2 ^1B1g -108.7190367040
3 ^1B1g -108.7169988235
1 ^3B1g -108.8590566123
2 ^3B1g -108.7993209497
3 ^3B1g -108.6979427566
1 ^1B1u -108.9721755998
2 ^1B1u -108.8422451981
3 ^1B1u -108.5856503965
1 ^3B1u -109.1129865748
2 ^3B1u -109.0474672803
3 ^3B1u -108.8178063338
1 ^1B2g -108.9721528095
2 ^1B2g -108.7668645676
3 ^1B2g -108.5548925553
1 ^3B2g -109.0160976538
2 ^3B2g -108.8156155616
3 ^3B2g -108.5482406977
1 ^1B3g -108.9721528095
2 ^1B3g -108.7668645676
3 ^1B3g -108.5548925553
1 ^3B3g -109.0160976538
2 ^3B3g -108.8156155616
3 ^3B3g -108.5482406977
1 ^1Au -108.9948310343
2 ^1Au -108.9721755192
3 ^1Au -108.3493737125
1 ^3Au -109.0474675404
2 ^3Au -109.0088466144
3 ^3Au -108.4369645165
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.1737260639
Total CC3 energy: -109.2222593212
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2468455 | 6.71701 | 54176.321 | 0.72 |
| ^1Ag | 2 | 0.3157707 | 8.59256 | 69303.665 | 0.02 |
| ^1Ag | 3 | 0.3746997 | 10.19610 | 82237.082 | 0.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4168688 | 11.34358 | 91492.135 | 3.02 |
| ^3Ag | 2 | 0.4784599 | 13.01956 | 105009.803 | 14.24 |
| ^3Ag | 3 | 0.5836809 | 15.88277 | 128103.152 | 92.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3158399 | 8.59444 | 69318.846 | 13.31 |
| ^1B3u | 2 | 0.3729290 | 10.14791 | 81848.454 | 0.04 |
| ^1B3u | 3 | 0.4168586 | 11.34330 | 91489.889 | 3.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2926941 | 7.96461 | 64238.927 | 3.14 |
| ^3B3u | 2 | 0.3222075 | 8.76771 | 70716.378 | 41.07 |
| ^3B3u | 3 | 0.3454332 | 9.39972 | 75813.828 | 0.24 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3158399 | 8.59444 | 69318.846 | 13.31 |
| ^1B2u | 2 | 0.3729290 | 10.14791 | 81848.454 | 0.04 |
| ^1B2u | 3 | 0.4168575 | 11.34327 | 91489.643 | 3.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2926942 | 7.96461 | 64238.941 | 3.13 |
| ^3B2u | 2 | 0.3221954 | 8.76738 | 70713.717 | 41.06 |
| ^3B2u | 3 | 0.3861332 | 10.50722 | 84746.442 | 58.60 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3157707 | 8.59256 | 69303.659 | 0.02 |
| ^1B1g | 2 | 0.3746960 | 10.19600 | 82236.263 | 0.20 |
| ^1B1g | 3 | 0.3868192 | 10.52589 | 84896.996 | 1.75 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2492376 | 6.78210 | 54701.328 | 0.21 |
| ^3B1g | 2 | 0.3009313 | 8.18876 | 66046.777 | 0.61 |
| ^3B1g | 3 | 0.3981489 | 10.83418 | 87383.585 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1819576 | 4.95132 | 39935.086 | 95.93 |
| ^1B1u | 2 | 0.2636350 | 7.17387 | 57861.200 | 96.33 |
| ^1B1u | 3 | 0.5078320 | 13.81881 | 111456.235 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0670933 | 1.82570 | 14725.272 | 99.37 |
| ^3B1u | 2 | 0.1211198 | 3.29584 | 26582.730 | 99.34 |
| ^3B1u | 3 | 0.3486094 | 9.48614 | 76510.916 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1919721 | 5.22383 | 42133.009 | 94.08 |
| ^1B2g | 2 | 0.3870504 | 10.53218 | 84947.744 | 95.39 |
| ^1B2g | 3 | 0.5511870 | 14.99856 | 120971.559 | 35.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1515022 | 4.12259 | 33250.895 | 98.70 |
| ^3B2g | 2 | 0.3449779 | 9.38733 | 75713.903 | 98.98 |
| ^3B2g | 3 | 0.5425819 | 14.76440 | 119082.954 | 18.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1919721 | 5.22383 | 42133.009 | 94.08 |
| ^1B3g | 2 | 0.3870504 | 10.53218 | 84947.744 | 95.39 |
| ^1B3g | 3 | 0.5511870 | 14.99856 | 120971.559 | 35.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1515022 | 4.12259 | 33250.895 | 98.70 |
| ^3B3g | 2 | 0.3449779 | 9.38733 | 75713.903 | 98.98 |
| ^3B3g | 3 | 0.5425819 | 14.76440 | 119082.954 | 18.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1620898 | 4.41069 | 35574.599 | 97.39 |
| ^1Au | 2 | 0.1819578 | 4.95132 | 39935.112 | 95.93 |
| ^1Au | 3 | 0.7636344 | 20.77955 | 167598.376 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1211205 | 3.29586 | 26582.879 | 99.34 |
| ^3Au | 2 | 0.1517023 | 4.12803 | 33294.804 | 98.88 |
| ^3Au | 3 | 0.6224127 | 16.93671 | 136603.788 | 1.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9754138383
2 ^1Ag -108.9064885856
3 ^1Ag -108.8475596005
1 ^3Ag -108.8053904780
2 ^3Ag -108.7437994472
3 ^3Ag -108.6385784097
1 ^1B3u -108.9064194166
2 ^1B3u -108.8493303233
3 ^1B3u -108.8054007100
1 ^3B3u -108.9295652312
2 ^3B3u -108.9000517907
3 ^3B3u -108.8768261026
1 ^1B2u -108.9064194158
2 ^1B2u -108.8493303214
3 ^1B2u -108.8054018316
1 ^3B2u -108.9295651679
2 ^3B2u -108.9000639169
3 ^3B2u -108.8361261174
1 ^1B1g -108.9064886149
2 ^1B1g -108.8475633318
3 ^1B1g -108.8354401417
1 ^3B1g -108.9730217317
2 ^3B1g -108.9213280614
3 ^3B1g -108.8241104105
1 ^1B1u -109.0403016797
2 ^1B1u -108.9586242934
3 ^1B1u -108.7144273425
1 ^3B1u -109.1551660426
2 ^3B1u -109.1011394898
3 ^3B1u -108.8736499324
1 ^1B2g -109.0302872072
2 ^1B2g -108.8352089175
3 ^1B2g -108.6710723367
1 ^3B2g -109.0707570937
2 ^3B2g -108.8772813906
3 ^3B2g -108.6796774562
1 ^1B3g -109.0302872072
2 ^1B3g -108.8352089175
3 ^1B3g -108.6710723367
1 ^3B3g -109.0707570937
2 ^3B3g -108.8772813906
3 ^3B3g -108.6796774562
1 ^1Au -109.0601695198
2 ^1Au -109.0403015631
3 ^1Au -108.4586249253
1 ^3Au -109.1011388095
2 ^3Au -109.0705570318
3 ^3Au -108.5998466586
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12570.724 3269.071
Date and time (Linux) : Wed Oct 9 09:30:51 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 29 minutes 31 seconds
Total wall time used in DALTON: 54 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 09:30:51 2019
Host name : nazare078.cluster
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