loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-21.out

18389 lines
846 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 09:25:25 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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
.FREEZE
2 0
*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 2.100
*******************************************************************
*********** 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 1.05000000 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 1.0500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
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: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.646379 0.000000 1.000000 0.000000
IC 8.646379 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58449.79 MHz ( 1.949675 cm-1)
@ Nuclear repulsion energy : 23.333333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.700898 -1.359121 -0.479771
Huckel EHT eigenvalues for symmetry : 2
-0.646007
Huckel EHT eigenvalues for symmetry : 3
-0.646007
Huckel EHT eigenvalues for symmetry : 5
-15.693417 -0.815719 -0.228674
Huckel EHT eigenvalues for symmetry : 6
-0.371393
Huckel EHT eigenvalues for symmetry : 7
-0.371393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:25:25 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-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 -108.649643407 2.86D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008884
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.967418554 5.57D-01 -3.18D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.997611
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.979963579 1.09D-01 -1.25D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003531
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.980887878 2.32D-02 -9.24D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002853
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.980939679 3.41D-03 -5.18D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003037
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.980940910 2.94D-04 -1.23D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003022
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.980940915 2.36D-05 -5.94D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003025
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.980940916 3.19D-06 -5.01D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003025
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.980940916 4.83D-07 -1.08D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.980940915540 4.83D-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 -15.68767540 -1.46080606 -0.63184505 0.40084450 0.54216936
1.04824916 1.59719308 2.02882986 2.98993710 3.82320770
4.51768258 4.76842237 5.67126341 7.10980043 8.71338182
11.59045262
2 B3u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048
3.97149993 5.38392054 5.48400753
3 B2u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048
3.97149993 5.38392054 5.48400753
4 B1g 1.04824916 3.82320770 4.76842237
5 B1u -15.68440285 -0.78267084 0.41282392 0.72674530 1.04225365
1.50681863 1.86024779 2.25249830 4.53440790 4.90286040
4.92926129 5.27894179 6.28466603 10.68157868 12.10605390
20.82937910
6 B2g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831
4.84168229 6.12319584 6.80579712
7 B3g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831
4.84168229 6.12319584 6.80579712
8 Au 1.50681863 4.90286040 5.27894179
E(LUMO) : 0.15370713 au (symmetry 7)
- E(HOMO) : -0.60715479 au (symmetry 2)
------------------------------------------
gap : 0.76086192 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.134 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.980940915540
@ Nuclear repulsion: 23.333333333333
@ Electronic energy: -132.314274248873
@ Final gradient norm: 0.000000482884
Date and time (Linux) : Wed Oct 9 09:25:25 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7042 -0.0254 0.0111 0.0344 0.0464 -0.0000 -0.2475
2 N :s -0.0088 0.6001 0.2673 -0.1767 0.1310 -0.0000 -1.3401
3 N :s 0.0039 -0.0018 -0.0146 -0.5534 0.0424 0.0000 0.8148
4 N :s 0.0001 -0.1257 0.1928 2.1813 0.1053 0.0000 -1.3490
5 N :pz -0.0054 -0.3457 0.7021 -0.1480 -0.0580 -0.0000 0.2726
6 N :pz 0.0039 0.0637 -0.0596 -0.0681 -0.8673 0.0000 -0.8411
7 N :pz 0.0018 0.0950 -0.0867 -0.0838 1.3356 -0.0000 0.7949
8 N :dxx 0.0006 -0.0035 0.0026 -0.0588 -0.0083 0.0038 0.1037
9 N :dyy 0.0006 -0.0035 0.0026 -0.0588 -0.0083 -0.0038 0.1037
10 N :dzz 0.0010 0.0134 -0.0131 -0.0712 0.0336 0.0000 0.1184
11 N :dxx 0.0015 -0.0063 -0.0048 -0.4111 0.0458 -0.3049 0.8553
12 N :dyy 0.0015 -0.0063 -0.0048 -0.4111 0.0458 0.3049 0.8553
13 N :dzz 0.0011 0.0086 -0.0179 -0.4452 -0.0220 -0.0000 0.1995
14 N :fxxz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 0.0026 0.0367
15 N :fyyz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 -0.0026 0.0367
16 N :fzzz -0.0001 -0.0042 0.0028 0.0062 0.0651 -0.0000 0.0606
Orbital 8 9 10 11 12 13
1 N :s 0.5382 -0.2130 -0.0000 -0.2734 -0.0000 0.3428
2 N :s 2.4533 -0.8893 -0.0000 -1.0681 -0.0000 1.0993
3 N :s -0.3935 -0.1319 0.0000 0.5864 0.0000 -0.5297
4 N :s -0.0359 0.6295 0.0000 -0.2138 -0.0000 -0.0372
5 N :pz 1.0278 2.4314 0.0000 0.5127 0.0000 0.1269
6 N :pz -1.8234 -3.7953 0.0000 -1.1335 -0.0000 -4.0377
7 N :pz 0.4564 -0.4986 -0.0000 0.3512 -0.0000 0.5449
8 N :dxx -0.0711 0.0152 0.0804 -0.1271 -0.4036 -0.0782
9 N :dyy -0.0711 0.0152 -0.0804 -0.1271 0.4036 -0.0782
10 N :dzz -0.0419 0.0130 0.0000 0.5703 0.0000 0.0138
11 N :dxx -0.2334 -0.1431 -0.0898 0.4364 0.1709 -0.1527
12 N :dyy -0.2334 -0.1431 0.0898 0.4364 -0.1709 -0.1527
13 N :dzz -0.9050 0.3524 -0.0000 -0.1646 0.0000 -0.1653
14 N :fxxz 0.1050 0.1829 -0.3018 0.1098 -0.0696 0.5747
15 N :fyyz 0.1050 0.1829 0.3018 0.1098 0.0696 0.5747
16 N :fzzz 0.1307 0.3466 -0.0000 0.1115 -0.0000 0.6746
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840
2 N :px -0.0193 -1.0385 0.4774 4.7430 0.0000 0.1716 -1.8645
3 N :px -0.0293 0.8201 -0.1593 0.4191 -0.0000 0.1839 0.2076
4 N :dxz -0.0192 0.0138 0.0046 0.0294 0.0000 -0.5094 0.6558
5 N :dxz -0.0385 0.0580 0.6434 0.0560 -0.0000 0.3151 -0.3781
6 N :fxxx 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990
7 N :fxyy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990
8 N :fxzz 0.0063 0.0707 -0.0160 -0.3718 -0.0000 0.2698 0.5481
Orbital 8
1 N :px -0.9062
2 N :px 4.3707
3 N :px -0.1401
4 N :dxz 0.2188
5 N :dxz -0.1168
6 N :fxxx -0.6868
7 N :fxyy -0.6868
8 N :fxzz -0.3953
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840
2 N :py -0.0193 -1.0385 0.4774 4.7430 -0.0000 0.1716 -1.8645
3 N :py -0.0293 0.8201 -0.1593 0.4191 0.0000 0.1839 0.2076
4 N :dyz -0.0192 0.0138 0.0046 0.0294 -0.0000 -0.5094 0.6558
5 N :dyz -0.0385 0.0580 0.6434 0.0560 0.0000 0.3151 -0.3781
6 N :fxxy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990
7 N :fyyy 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990
8 N :fyzz 0.0063 0.0707 -0.0160 -0.3718 0.0000 0.2698 0.5481
Orbital 8
1 N :py -0.9062
2 N :py 4.3707
3 N :py -0.1401
4 N :dyz 0.2188
5 N :dyz -0.1168
6 N :fxxy -0.6868
7 N :fyyy -0.6868
8 N :fyzz -0.3953
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0075 -0.1609 0.8072
2 N :dxy 0.6099 0.1797 -0.3418
3 N :fxyz -0.0052 0.6035 0.1391
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7042 0.0023 -0.0404 -0.0058 0.0285 0.0000 0.0952
2 N :s -0.0106 0.6518 -0.4493 -0.0773 -0.3663 0.0000 0.7666
3 N :s 0.0035 0.0077 -0.1661 -0.9284 -0.3528 0.0000 -1.4470
4 N :s -0.0022 0.0259 -4.2586 13.4444 9.0207 0.0000 4.7009
5 N :pz -0.0045 0.3229 0.0119 -0.2730 0.7232 0.0000 0.8092
6 N :pz 0.0062 -0.0264 0.1263 -0.6769 -0.5064 -0.0000 0.7132
7 N :pz 0.0025 -0.0264 2.9786 -4.3856 -3.8961 -0.0000 -0.8099
8 N :dxx 0.0006 0.0022 -0.0240 -0.0909 -0.0443 0.0101 -0.1595
9 N :dyy 0.0006 0.0022 -0.0240 -0.0909 -0.0443 -0.0101 -0.1595
10 N :dzz 0.0012 -0.0011 -0.0111 -0.0664 0.0097 -0.0000 -0.1317
11 N :dxx 0.0014 0.0062 -0.0644 -0.7616 -0.4492 -0.4475 -1.0212
12 N :dyy 0.0014 0.0062 -0.0644 -0.7616 -0.4492 0.4475 -1.0212
13 N :dzz 0.0010 0.0000 -0.3059 -0.4739 0.2722 0.0000 -1.6013
14 N :fxxz -0.0002 0.0012 0.0112 0.0308 0.0087 0.0019 0.0301
15 N :fyyz -0.0002 0.0012 0.0112 0.0308 0.0087 -0.0019 0.0301
16 N :fzzz -0.0004 0.0012 0.0253 -0.0175 -0.0481 0.0000 0.0372
Orbital 8 9 10 11 12
1 N :s 0.3918 -0.0298 0.0000 -0.0198 -0.0000
2 N :s 2.0224 0.2232 0.0000 -0.0290 0.0000
3 N :s -0.5606 1.4031 0.0000 -0.0851 0.0000
4 N :s 8.3757 0.7828 0.0000 1.8613 0.0000
5 N :pz -1.0642 1.3628 0.0000 -1.5253 0.0000
6 N :pz -0.1192 -2.9340 -0.0000 1.6863 -0.0000
7 N :pz -2.9258 -1.5154 -0.0000 -0.1443 -0.0000
8 N :dxx -0.0568 0.2265 0.4195 0.0706 0.0366
9 N :dyy -0.0568 0.2265 -0.4195 0.0706 -0.0366
10 N :dzz -0.0762 0.1279 -0.0000 0.0068 0.0000
11 N :dxx -0.9179 0.3428 -0.2781 -0.3004 0.1402
12 N :dyy -0.9179 0.3428 0.2781 -0.3004 -0.1402
13 N :dzz 0.2068 1.5969 0.0000 -0.0642 0.0000
14 N :fxxz -0.0596 -0.0862 0.0500 0.2377 -0.4634
15 N :fyyz -0.0596 -0.0862 -0.0500 0.2377 0.4634
16 N :fzzz -0.0639 -0.2883 0.0000 -0.3018 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6717 0.2993 -0.6386 -3.2435 -0.0000 -0.3580 -1.9564
2 N :px -0.1262 0.9589 0.0610 5.3962 0.0000 0.1315 7.3248
3 N :px 0.4988 -1.7083 -0.8473 0.4147 0.0000 0.7892 -0.0571
4 N :dxz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941
5 N :dxz -0.0009 0.2027 1.6677 -0.6865 -0.0000 -1.3903 -0.8665
6 N :fxxx 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599
7 N :fxyy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599
8 N :fxzz 0.0107 -0.0900 -0.1159 -0.4028 -0.0000 0.5705 -0.7068
Orbital 8
1 N :px 0.9772
2 N :px -2.6417
3 N :px -0.4448
4 N :dxz 0.6533
5 N :dxz 1.2052
6 N :fxxx 0.2776
7 N :fxyy 0.2776
8 N :fxzz -0.6882
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6717 0.2993 -0.6386 -3.2435 0.0000 -0.3580 -1.9564
2 N :py -0.1262 0.9589 0.0610 5.3962 -0.0000 0.1315 7.3248
3 N :py 0.4988 -1.7083 -0.8473 0.4147 -0.0000 0.7892 -0.0571
4 N :dyz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941
5 N :dyz -0.0009 0.2027 1.6677 -0.6865 0.0000 -1.3903 -0.8665
6 N :fxxy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599
7 N :fyyy 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599
8 N :fyzz 0.0107 -0.0900 -0.1159 -0.4028 0.0000 0.5705 -0.7068
Orbital 8
1 N :py 0.9772
2 N :py -2.6417
3 N :py -0.4448
4 N :dyz 0.6533
5 N :dyz 1.2052
6 N :fxxy 0.2776
7 N :fyyy 0.2776
8 N :fyzz -0.6882
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0203 -0.8390 -0.0733
2 N :dxy 0.8950 0.5563 -0.2803
3 N :fxyz -0.0038 -0.1001 0.9267
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:25:25 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6877
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6844
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.3605620216602858
Iter. 1: Coupled cluster CC2 energy : -109.3602777462365481
Iter. 2: Coupled cluster CC2 energy : -109.3666646735822212
Iter. 3: Coupled cluster CC2 energy : -109.3677214548202841
Iter. 4: Coupled cluster CC2 energy : -109.3676498308691265
Iter. 5: Coupled cluster CC2 energy : -109.3676500271282066
Iter. 6: Coupled cluster CC2 energy : -109.3676522852023254
Iter. 7: Coupled cluster CC2 energy : -109.3676522161488691
Iter. 8: Coupled cluster CC2 energy : -109.3676521363236702
Iter. 9: Coupled cluster CC2 energy : -109.3676521284058509
CC2 energy converged to within 0.10D-07 is -109.367652128406
Final 2-norm of the CC vector function: 3.48698174D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9809409155
Total MP2 energy: -109.3605620217
Total CC2 energy: -109.3676521284
+--------------------------------------------+
! 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: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6689013442 18.2017314764
2 0.7879423176 21.4410011396
3 0.8100095158 22.0414801493
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.698750784175644
@@ 1 2 -108.579709810802612
@@ 1 3 -108.557642612563413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5726 %
Double Excitation Contribution : 5.4274 %
||T1||/||T2|| : 4.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.963389 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.102749 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.102749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3116 %
Double Excitation Contribution : 3.6884 %
||T1||/||T2|| : 5.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.743307 |
| 2 2 | 1 1 | 27 | | -0.368890 |
| 3 3 | 1 1 | 34 | | -0.368890 |
| 5 5 | 1 1 | 41 | | 0.365312 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.039773 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063559 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3652 %
Double Excitation Contribution : 8.6348 %
||T1||/||T2|| : 3.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.475609 |
| 5 5 | 1 1 | 41 | | 0.812412 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.131902 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.131902 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.081693 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.081693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191170
Printed all double excitations greater than 0.058770
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6242862286 16.9876924230
2 0.7476932216 20.3457675233
3 0.7814865262 21.2653301203
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.743365899821043
@@ 1 2 -108.619958906834981
@@ 1 3 -108.586165602169885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4081 %
Double Excitation Contribution (+/-): 0.5496 % / 1.0423 %
||T1||/||T2|| : 7.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.966774 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.034689 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.034689 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.046844 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.046844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9388 %
Double Excitation Contribution (+/-): 0.3354 % / 0.7258 %
||T1||/||T2|| : 9.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.711620 |
| 2 2 | 1 1 | 27 | | -0.222833 |
| 3 3 | 1 1 | 34 | | -0.222833 |
| 5 5 | 1 1 | 41 | | -0.593261 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.021085 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.021085 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.023657 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.023657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8737 %
Double Excitation Contribution (+/-): 0.4285 % / 0.6978 %
||T1||/||T2|| : 9.3695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.463938 |
| 2 2 | 1 1 | 27 | | 0.611616 |
| 3 3 | 1 1 | 34 | | 0.611616 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.022007 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.022007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021225
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5179675759 14.0946147172
2 0.7145701969 19.4444441733
3 0.7566759998 20.5902013523
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.849684552465874
@@ 2 2 -108.653081931487534
@@ 2 3 -108.610976128631805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4954 %
Double Excitation Contribution : 7.5046 %
||T1||/||T2|| : 3.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.947726 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.154582 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.123388 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.058450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9763 %
Double Excitation Contribution : 3.0237 %
||T1||/||T2|| : 5.6632
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 | 15 | | 0.980283 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070315 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050269 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.038778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7532 %
Double Excitation Contribution : 5.2468 %
||T1||/||T2|| : 4.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.968198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.051275 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.052966 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.094285 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045812
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4220550453 11.4847019967
2 0.6874335291 18.7060178790
3 0.7499535829 20.4072750852
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.945597083059866
@@ 2 2 -108.680218599311615
@@ 2 3 -108.617698545458182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4254 %
Double Excitation Contribution (+/-): 0.4058 % / 1.1688 %
||T1||/||T2|| : 7.9062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.973219 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040597 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.040483 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.055017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0784 %
Double Excitation Contribution (+/-): 0.2983 % / 0.6232 %
||T1||/||T2|| : 10.3688
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 | 15 | | 0.948205 |
| 2 1 | 1 2 | 8 | | 0.271008 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.020203 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023668 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.021125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2601 %
Double Excitation Contribution (+/-): 0.5033 % / 1.2366 %
||T1||/||T2|| : 7.5149
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 | 15 | | 0.269162 |
| 2 1 | 1 2 | 8 | | -0.948735 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.030949 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.033654 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.044154 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.045145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026381
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5179675759 14.0946147172
2 0.7145701969 19.4444441733
3 0.7566759998 20.5902013523
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.849684552465874
@@ 3 2 -108.653081931487534
@@ 3 3 -108.610976128631791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4954 %
Double Excitation Contribution : 7.5046 %
||T1||/||T2|| : 3.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.947726 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.123388 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.154582 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.058450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9763 %
Double Excitation Contribution : 3.0237 %
||T1||/||T2|| : 5.6632
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 | 18 | | 0.980283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070315 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050269 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.038778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7532 %
Double Excitation Contribution : 5.2468 %
||T1||/||T2|| : 4.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.968198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.051275 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.052966 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.094029 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045812
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4220550453 11.4847019967
2 0.6874335291 18.7060178790
3 0.7499535829 20.4072750852
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.945597083059880
@@ 3 2 -108.680218599311615
@@ 3 3 -108.617698545458168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4254 %
Double Excitation Contribution (+/-): 0.4058 % / 1.1688 %
||T1||/||T2|| : 7.9062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.973219 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.055017 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040597 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.040483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0784 %
Double Excitation Contribution (+/-): 0.2983 % / 0.6232 %
||T1||/||T2|| : 10.3688
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 | 18 | | 0.948205 |
| 3 1 | 1 2 | 8 | | 0.271008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.020203 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023668 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.021125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2601 %
Double Excitation Contribution (+/-): 0.5033 % / 1.2366 %
||T1||/||T2|| : 7.5149
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 | 18 | | 0.269162 |
| 3 1 | 1 2 | 8 | | -0.948735 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.030949 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.033654 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.045145 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.044154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026381
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
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 0.8117140380 22.0878625575
2 0.8163860282 22.2149938763
3 1.2061863729 32.8220008228
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.555938090373303
@@ 4 2 -108.551266100230052
@@ 4 3 -108.161465755467560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5511 %
Double Excitation Contribution : 3.4489 %
||T1||/||T2|| : 5.2910
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 | 14 | | 0.693749 |
| 3 2 | 1 1 | 7 | | 0.693765 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037654 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.045264 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.045263 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.037653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8398 %
Double Excitation Contribution : 3.1602 %
||T1||/||T2|| : 5.5356
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 | 14 | | -0.694814 |
| 3 2 | 1 1 | 7 | | 0.694836 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037845 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.040588 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.040587 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.037844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3375 %
Double Excitation Contribution : 5.6625 %
||T1||/||T2|| : 4.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.970902 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.104976 |
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | -0.050227 |
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | -0.050227 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.089534 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.089534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047592
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
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 0.7992144313 21.7477309573
2 0.8169981523 22.2316506214
3 1.1992136415 32.6322631483
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.568437697068575
@@ 4 2 -108.550653976093884
@@ 4 3 -108.168438486919158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1188 %
Double Excitation Contribution (+/-): 0.1860 % / 0.6953 %
||T1||/||T2|| : 10.6055
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 | 14 | | 0.702738 |
| 3 2 | 1 1 | 7 | | 0.702732 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020237 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.020234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.1925 % / 0.8143 %
||T1||/||T2|| : 9.9159
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 | 14 | | -0.702512 |
| 3 2 | 1 1 | 7 | | 0.702529 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.022998 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4816 %
Double Excitation Contribution (+/-): 0.4577 % / 1.0607 %
||T1||/||T2|| : 8.0536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.989567 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.033639 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.033640 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.044390 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.044390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024644
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3948335306 10.7439668999
2 0.5809895001 15.8095285101
3 0.6818221171 18.5533235920
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.972818597813770
@@ 5 2 -108.786662628271898
@@ 5 3 -108.685830011280217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7891 %
Double Excitation Contribution : 2.2109 %
||T1||/||T2|| : 6.6506
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 | 29 | | -0.690161 |
| 7 3 | 1 1 | 37 | | 0.690161 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.033083 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.033083 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033525 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.030314 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033525 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.030314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2920 %
Double Excitation Contribution : 2.7080 %
||T1||/||T2|| : 5.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.247965 |
| 6 2 | 1 1 | 29 | | 0.652455 |
| 7 3 | 1 1 | 37 | | 0.652455 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.033604 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.033604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5637 %
Double Excitation Contribution : 5.4363 %
||T1||/||T2|| : 4.1707
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 | | 0.965542 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.062241 |
| 1 1 5 1 | 6 3 1 2 | 50 16 | 905 | 0.049270 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097653 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046632
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2942430481 8.0067606318
2 0.3360196576 9.1435600039
3 0.6530940109 17.7715920555
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.073409080349450
@@ 5 2 -109.031632470849701
@@ 5 3 -108.714558117518862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5133 %
Double Excitation Contribution (+/-): 0.1553 % / 0.3314 %
||T1||/||T2|| : 14.2993
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 | 29 | | 0.686512 |
| 7 3 | 1 1 | 37 | | 0.686512 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003595 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003595 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.002832 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.002809 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003322 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004355 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.002832 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004355 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.002809 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003322 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.004915 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003852 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009956 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005149 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003890 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.002812 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003211 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004759 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003396 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004557 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003632 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004531 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.002938 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012027 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003327 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003396 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.002938 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004557 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003632 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004531 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003105 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.002937 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003054 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003149 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009956 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010624 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005149 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003117 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003890 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008659 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003211 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004598 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003192 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012027 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004915 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003852 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003327 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004759 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.002812 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003753 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003925 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003753 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003925 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003635 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002990 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004133 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005459 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005459 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008911 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003226 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008911 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003226 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002978 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004271 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.002877 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003151 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003930 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003272 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005588 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003676 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008823 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005765 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003850 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006718 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008823 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007787 |
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002967 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003676 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003900 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002929 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003635 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002990 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004133 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008911 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005459 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003226 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008911 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003226 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004271 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.002877 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002978 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003151 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005459 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008823 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003676 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003930 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005588 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007787 |
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | 0.002967 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003676 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005765 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003850 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006718 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008823 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003272 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003900 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.002929 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003396 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003396 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003149 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010624 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003117 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008659 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003394 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004598 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003192 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003105 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.002937 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.002791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4863 %
Double Excitation Contribution (+/-): 0.1248 % / 0.3889 %
||T1||/||T2|| : 13.9159
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 | 29 | | 0.690412 |
| 7 3 | 1 1 | 37 | | -0.690412 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003453 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003453 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003465 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004619 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004619 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003465 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005032 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003887 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003101 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012631 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003278 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003720 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003491 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010354 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003868 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005163 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004546 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003612 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003572 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.002930 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004283 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003955 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004616 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003493 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012317 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003472 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003288 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003689 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003572 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.003493 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.002930 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004283 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003955 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004616 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003612 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003288 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003689 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009184 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003101 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006446 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012631 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004268 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003278 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010354 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003608 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003868 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005163 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003720 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012317 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.005032 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.003887 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003472 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004546 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003491 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003323 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003832 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003323 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003832 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003695 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003024 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004167 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005186 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008913 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003241 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004289 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003084 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004444 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003016 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003182 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.002872 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004082 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003234 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005726 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003700 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003611 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004751 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008489 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003012 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006526 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.002923 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.002952 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003959 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007245 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003802 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003844 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002988 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003695 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003024 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004167 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004289 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.002872 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005186 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008913 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003241 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004444 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003016 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003084 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003182 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003802 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004082 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.002923 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005726 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004751 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003700 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003012 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003611 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.006526 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.002952 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.003959 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007245 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.008489 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003234 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003844 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | 0.002988 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004565 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004563 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.003690 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004228 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.004650 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004565 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004563 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.009184 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.006446 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004268 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003608 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.003690 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004228 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.004650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.002867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4351 %
Double Excitation Contribution (+/-): 0.5251 % / 1.0398 %
||T1||/||T2|| : 7.9311
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 | | 0.966599 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045476 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045476 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.032114 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.032114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025019
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3444233585 9.3722363401
2 0.7596486529 20.6710913575
3 0.8796143294 23.9355234729
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.023228769866336
@@ 6 2 -108.608003475549197
@@ 6 3 -108.488037799043425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2971 %
Double Excitation Contribution : 4.7029 %
||T1||/||T2|| : 4.5015
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 | | 0.961556 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.051066 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.113867 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
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 | 17 | | 0.974382 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.045426 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.037596 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.049883 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.054198 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.049619 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.057337 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.054633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9532 %
Double Excitation Contribution : 7.0468 %
||T1||/||T2|| : 3.6319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.955279 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.115308 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.115534 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.053749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192824
Printed all double excitations greater than 0.053092
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2974129042 8.0930168060
2 0.7406391528 20.1538165471
3 0.8671129773 23.5953443796
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.070239224176817
@@ 6 2 -108.627012975629668
@@ 6 3 -108.500539151073397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8147 %
Double Excitation Contribution (+/-): 0.3513 % / 0.8340 %
||T1||/||T2|| : 9.1306
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 | | 0.977106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033096 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044447 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9736 %
Double Excitation Contribution (+/-): 0.2924 % / 0.7340 %
||T1||/||T2|| : 9.8196
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 | 17 | | 0.967463 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.021648 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027504 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.023747 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.026315 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.023201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3195 %
Double Excitation Contribution (+/-): 0.4605 % / 1.2199 %
||T1||/||T2|| : 7.6490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.912165 |
| 6 1 | 2 2 | 10 | | -0.349563 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.032508 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045957 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.038839 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.044099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025927
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3444233585 9.3722363401
2 0.7596486529 20.6710913575
3 0.8796143294 23.9355234729
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.023228769866336
@@ 7 2 -108.608003475549197
@@ 7 3 -108.488037799043425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2971 %
Double Excitation Contribution : 4.7029 %
||T1||/||T2|| : 4.5015
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 | | 0.961556 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.051066 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091629 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.113867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
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 | 20 | | 0.974382 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.037596 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.049883 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.045426 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.054633 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.049619 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.054198 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.057337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9532 %
Double Excitation Contribution : 7.0468 %
||T1||/||T2|| : 3.6319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.955279 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.115534 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.053749 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.115308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192824
Printed all double excitations greater than 0.053092
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2974129042 8.0930168060
2 0.7406391528 20.1538165471
3 0.8671129773 23.5953443796
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.070239224176817
@@ 7 2 -108.627012975629683
@@ 7 3 -108.500539151073397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8147 %
Double Excitation Contribution (+/-): 0.3513 % / 0.8340 %
||T1||/||T2|| : 9.1306
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 | | 0.977106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032964 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044447 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9736 %
Double Excitation Contribution (+/-): 0.2924 % / 0.7340 %
||T1||/||T2|| : 9.8196
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 | 20 | | 0.967463 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.021648 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.026315 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.023201 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.023747 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3195 %
Double Excitation Contribution (+/-): 0.4605 % / 1.2199 %
||T1||/||T2|| : 7.6490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.912165 |
| 7 1 | 2 2 | 10 | | -0.349563 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.038839 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.044099 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.032508 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025927
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3741178993 10.1802658976
2 0.3948333178 10.7439611107
3 0.9763985278 26.5691554809
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.993534229107013
@@ 8 2 -108.972818810564561
@@ 8 3 -108.391253600647815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1453 %
Double Excitation Contribution : 1.8547 %
||T1||/||T2|| : 7.2745
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 | 15 | | -0.689209 |
| 7 2 | 1 1 | 7 | | 0.689218 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006847 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006847 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.005477 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007030 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.005478 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007030 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009239 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.005548 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.016512 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.017429 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006658 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007412 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.009394 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012361 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022245 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008018 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007411 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.009393 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009445 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.010999 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007261 |
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | 0.005830 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009958 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008349 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.006050 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009957 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008350 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.006050 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.011000 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007261 |
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | -0.005830 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007805 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009239 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.005548 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012364 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022246 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008018 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007412 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.016509 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.017428 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006658 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007412 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009445 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006703 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007806 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006704 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006217 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008633 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005703 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018780 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011441 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006619 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018780 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.006619 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009288 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.006332 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006573 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011440 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.005987 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.005987 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006009 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006009 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.005654 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018258 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009464 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009464 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007397 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005654 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.018258 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007397 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007937 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006217 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008633 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005703 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011440 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011441 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018781 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.006619 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018781 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006619 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009288 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.006332 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006574 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009465 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.005654 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005654 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.005987 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006009 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007397 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.005987 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006009 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009465 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.018258 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018258 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007397 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007936 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009239 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.010499 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011804 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007412 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013119 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007451 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006351 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006987 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007412 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.005548 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.014161 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.005548 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007115 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009445 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.008872 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009663 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009530 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005764 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009239 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006353 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006986 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007411 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007452 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.005548 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.010500 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011803 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007411 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007114 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009445 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.008872 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009663 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009530 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005763 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.014161 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013119 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.005548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.005447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7892 %
Double Excitation Contribution : 2.2108 %
||T1||/||T2|| : 6.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.690163 |
| 7 2 | 1 1 | 7 | | 0.690160 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033518 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.030313 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033518 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.030313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4726 %
Double Excitation Contribution : 4.5274 %
||T1||/||T2|| : 4.5921
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 | 16 | | 0.681408 |
| 7 2 | 2 1 | 8 | | 0.681507 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.048795 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.058465 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.058468 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.048792 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.042615 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.048995 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.048991 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.042611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042555
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3360200510 9.1435707107
2 0.3727651328 10.1434552492
3 0.9657447519 26.2792514925
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.031632077381190
@@ 8 2 -108.994886995587109
@@ 8 3 -108.401907376512696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4863 %
Double Excitation Contribution (+/-): 0.1248 % / 0.3889 %
||T1||/||T2|| : 13.9158
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 | 15 | | 0.690423 |
| 7 2 | 1 1 | 7 | | 0.690401 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003454 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003454 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003465 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003465 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003572 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007000 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008046 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003458 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004619 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008417 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009617 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003707 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004619 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003805 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003412 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005293 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003928 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.003005 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005292 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003608 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003928 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003005 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003805 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003412 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003832 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003572 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009182 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008414 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006446 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009617 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004268 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003707 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007001 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008046 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003458 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003323 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003832 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003323 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003695 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003024 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004168 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008914 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002872 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003241 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004289 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003085 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004444 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003017 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003182 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005186 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004082 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003013 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.002924 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006525 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.002952 |
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003234 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005726 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008490 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004751 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003802 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004229 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003960 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007245 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003701 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003610 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003844 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.002988 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003695 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003024 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004168 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005186 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004289 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008914 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003240 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004444 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003016 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003085 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003182 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002872 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004082 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005726 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004752 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003013 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.002924 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003701 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006526 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.002952 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003960 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007246 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003802 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004229 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008490 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003610 |
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003234 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003844 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.002988 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004566 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004563 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006321 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004197 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004796 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003492 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.002892 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003402 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003690 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006816 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003491 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004650 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.002930 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004283 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003955 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004616 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004547 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004566 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004563 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009183 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.002890 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006446 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003402 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004268 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003690 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003491 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006321 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004197 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003491 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004650 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.002930 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004283 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003955 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004616 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004546 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006815 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003608 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.002867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3167 %
Double Excitation Contribution (+/-): 0.1545 % / 0.5288 %
||T1||/||T2|| : 12.0564
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 | 15 | | 0.693254 |
| 7 2 | 1 1 | 7 | | -0.693227 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003445 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003445 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.003535 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003535 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004796 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004645 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.004816 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.009565 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.003801 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004723 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009714 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010382 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003591 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | (-) 662 | 0.003327 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004723 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004430 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004748 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003495 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003675 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.007048 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004176 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.003448 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007048 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004065 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004176 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003448 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003495 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003675 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003925 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004796 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004645 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009408 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.009716 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.007672 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.010382 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004633 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.003590 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | (-) 839 | -0.003327 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004814 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009565 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003801 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004430 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004748 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003372 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003925 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003372 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003790 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004340 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004504 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016408 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004504 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004142 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009337 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.015139 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004684 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.004167 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006678 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005766 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003988 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.006953 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004430 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.003933 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.007412 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.003706 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.006954 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003988 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003989 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003790 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004340 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016408 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004504 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004504 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.015139 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004684 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004142 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004167 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005766 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | -0.003706 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.006954 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003987 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006677 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003933 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007412 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003988 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004430 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.006953 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003990 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004796 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004644 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.006676 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004314 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005075 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.003739 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005131 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008628 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003574 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004748 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004458 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004142 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004854 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004787 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004797 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004645 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009408 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007672 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005131 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004633 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003740 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006678 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004314 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003574 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004748 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004458 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004142 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004853 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004787 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008628 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.004065 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.005075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7696 %
Double Excitation Contribution (+/-): 0.2534 % / 0.9770 %
||T1||/||T2|| : 8.9594
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 | 16 | | 0.688053 |
| 7 2 | 2 1 | 8 | | 0.687964 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.024632 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.024625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022185
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3676521284058509
Iter. 1: Coupled cluster CCSD energy : -109.3443731157826733
Iter. 2: Coupled cluster CCSD energy : -109.3544489842925174
Iter. 3: Coupled cluster CCSD energy : -109.3565823363486231
Iter. 4: Coupled cluster CCSD energy : -109.3572270566951943
Iter. 5: Coupled cluster CCSD energy : -109.3573248721540949
Iter. 6: Coupled cluster CCSD energy : -109.3573409844475179
Iter. 7: Coupled cluster CCSD energy : -109.3573448126031877
Iter. 8: Coupled cluster CCSD energy : -109.3573450361049737
Iter. 9: Coupled cluster CCSD energy : -109.3573449977217962
Iter. 10: Coupled cluster CCSD energy : -109.3573450013318791
CCSD energy converged to within 0.10D-07 is -109.357345001332
Final 2-norm of the CC vector function: 6.72381581D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3676521284
Total CCSD energy: -109.3573450013
+--------------------------------------------+
! 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: 6915
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 0.6735526413 18.3282997086
2 0.7374862888 20.0680227528
3 0.7866055432 21.4046256588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.683792360013427
@@ 1 2 -108.619858712580708
@@ 1 3 -108.570739458090856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1346 %
Double Excitation Contribution : 6.8654 %
||T1||/||T2|| : 3.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.954350 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.055937 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.055937 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.096219 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.096219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193013
Printed all double excitations greater than 0.052404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8788 %
Double Excitation Contribution : 82.1212 %
||T1||/||T2|| : 0.4666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.213999 |
| 2 2 | 1 1 | 27 | | -0.206820 |
| 3 3 | 1 1 | 34 | | -0.206820 |
| 5 5 | 1 1 | 41 | | 0.202476 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.332348 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.332348 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.668321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.084567
Printed all double excitations greater than 0.181242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2536 %
Double Excitation Contribution : 12.7464 %
||T1||/||T2|| : 2.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.650352 |
| 2 2 | 1 1 | 27 | | -0.347000 |
| 3 3 | 1 1 | 34 | | -0.347000 |
| 5 5 | 1 1 | 41 | | 0.451380 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.092043 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.092043 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.235293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.186819
Printed all double excitations greater than 0.071404
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 0.6280860616 17.0910911385
2 0.7443233303 20.2540681176
3 0.7689703167 20.9247467332
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.729258939752839
@@ 1 2 -108.613021671018842
@@ 1 3 -108.588374684651384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4721 %
Double Excitation Contribution (+/-): 0.3424 % / 1.1855 %
||T1||/||T2|| : 8.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.960444 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045201 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5801 %
Double Excitation Contribution (+/-): 0.2639 % / 1.1560 %
||T1||/||T2|| : 8.3324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.686526 |
| 2 2 | 1 1 | 27 | | -0.270219 |
| 3 3 | 1 1 | 34 | | -0.270219 |
| 5 5 | 1 1 | 41 | | -0.570615 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025752 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025752 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.025706 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.025706 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.025705 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.025705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4932 %
Double Excitation Contribution (+/-): 0.5251 % / 0.9816 %
||T1||/||T2|| : 8.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.384711 |
| 2 2 | 1 1 | 27 | | 0.628218 |
| 3 3 | 1 1 | 34 | | 0.628218 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.047520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024550
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.5031873650 13.6924247191
2 0.7026855048 19.1210452495
3 0.7567547292 20.5923436886
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.854157636314000
@@ 2 2 -108.654659496546515
@@ 2 3 -108.600590272145382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3286 %
Double Excitation Contribution : 14.6714 %
||T1||/||T2|| : 2.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.908783 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.262552 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.140876 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.118801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.184747
Printed all double excitations greater than 0.076606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7108 %
Double Excitation Contribution : 4.2892 %
||T1||/||T2|| : 4.7238
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 | 15 | | 0.975239 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070293 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047433 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045736 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.041528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6711 %
Double Excitation Contribution : 9.3289 %
||T1||/||T2|| : 3.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.943451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.062091 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140470 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.075931 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.079770 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.084896 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.090640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061086
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.4163996915 11.3308119898
2 0.6769466491 18.4206553596
3 0.7282441400 19.8165310908
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.940945309852424
@@ 2 2 -108.680398352183062
@@ 2 3 -108.629100861381588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9655 %
Double Excitation Contribution (+/-): 0.2391 % / 1.7954 %
||T1||/||T2|| : 6.9391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.969643 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.041064 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.032393 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.075479 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.038864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.2487 % / 0.8480 %
||T1||/||T2|| : 9.4963
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 | 15 | | 0.967357 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023877 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.024974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1699 %
Double Excitation Contribution (+/-): 4.1186 % / 24.7115 %
||T1||/||T2|| : 1.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.828110 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.326964 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.187157 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.315327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.168725
Printed all double excitations greater than 0.107387
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.5031873650 13.6924247191
2 0.7026855048 19.1210452495
3 0.7567547292 20.5923436886
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.854157636314014
@@ 3 2 -108.654659496546515
@@ 3 3 -108.600590272145382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3286 %
Double Excitation Contribution : 14.6714 %
||T1||/||T2|| : 2.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.908783 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.140876 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.262552 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.118801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.184747
Printed all double excitations greater than 0.076606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7108 %
Double Excitation Contribution : 4.2892 %
||T1||/||T2|| : 4.7238
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 | 18 | | 0.975239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070293 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047433 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045736 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.041528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6711 %
Double Excitation Contribution : 9.3289 %
||T1||/||T2|| : 3.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.943451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.062091 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140470 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.075931 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.084896 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.079770 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.090640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061086
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.4163996915 11.3308119898
2 0.6769466491 18.4206553596
3 0.7282441400 19.8165310908
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.940945309852424
@@ 3 2 -108.680398352183062
@@ 3 3 -108.629100861381588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9655 %
Double Excitation Contribution (+/-): 0.2391 % / 1.7954 %
||T1||/||T2|| : 6.9391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.969643 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.075479 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.041064 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.032393 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.038864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.2487 % / 0.8480 %
||T1||/||T2|| : 9.4963
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 | 18 | | 0.967357 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023877 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.024974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1699 %
Double Excitation Contribution (+/-): 4.1186 % / 24.7115 %
||T1||/||T2|| : 1.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.828110 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.326964 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.187157 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.315327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.168725
Printed all double excitations greater than 0.107387
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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 0.7842000103 21.3391677779
2 0.7946080734 21.6223855804
3 0.8069750322 21.9589076498
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.573144991023909
@@ 4 2 -108.562736927977994
@@ 4 3 -108.550369969104494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8967 %
Double Excitation Contribution : 14.1033 %
||T1||/||T2|| : 2.4679
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 | 14 | | 0.653539 |
| 3 2 | 1 1 | 7 | | 0.653539 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.154803 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076171 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.115848 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.154803 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.115848 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.185361
Printed all double excitations greater than 0.075109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3643 %
Double Excitation Contribution : 8.6357 %
||T1||/||T2|| : 3.2527
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 | 14 | | -0.674557 |
| 3 2 | 1 1 | 7 | | 0.674558 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.094694 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.094694 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.094694 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5883 %
Double Excitation Contribution : 98.4117 %
||T1||/||T2|| : 0.1270
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 | 14 | | 0.059556 |
| 3 2 | 1 1 | 7 | | 0.059556 |
| 4 1 | 1 2 | 4 | | -0.086643 |
| 8 5 | 1 1 | 21 | | 0.031558 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.377671 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.882024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025206
Printed all double excitations greater than 0.198405
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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 0.7407899915 20.1579210764
2 0.7814237700 21.2636224357
3 0.7825794346 21.2950696687
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.616555009875569
@@ 4 2 -108.575921231353803
@@ 4 3 -108.574765566769827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6005 %
Double Excitation Contribution (+/-): 0.1173 % / 86.2821 %
||T1||/||T2|| : 0.3968
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 | 14 | | -0.259335 |
| 3 2 | 1 1 | 7 | | -0.259335 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.463717 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.416850 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.463717 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.416850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.073758
Printed all double excitations greater than 0.185903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0713 %
Double Excitation Contribution (+/-): 0.6961 % / 93.2326 %
||T1||/||T2|| : 0.2542
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 | 14 | | -0.173855 |
| 3 2 | 1 1 | 7 | | 0.173855 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.346898 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.847888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.049280
Printed all double excitations greater than 0.193834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0506 %
Double Excitation Contribution (+/-): 0.2014 % / 2.7480 %
||T1||/||T2|| : 5.7363
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 | 14 | | 0.695187 |
| 3 2 | 1 1 | 7 | | 0.695188 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.088591 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.088591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.034347
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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 0.3788130177 10.3080265671
2 0.5807903867 15.8041103588
3 0.6901816460 18.7807979443
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.978531983677641
@@ 5 2 -108.776554614600158
@@ 5 3 -108.667163355319218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4188 %
Double Excitation Contribution : 3.5812 %
||T1||/||T2|| : 5.1888
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 | 29 | | -0.684631 |
| 7 3 | 1 1 | 37 | | 0.684631 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.042488 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.042488 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.058651 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.041975 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058651 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.041975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4071 %
Double Excitation Contribution : 3.5929 %
||T1||/||T2|| : 5.1800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.263696 |
| 6 2 | 1 1 | 29 | | 0.643533 |
| 7 3 | 1 1 | 37 | | 0.643533 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.048535 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043928 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.048535 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.043928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196374
Printed all double excitations greater than 0.037910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0954 %
Double Excitation Contribution : 5.9046 %
||T1||/||T2|| : 3.9920
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 | | 0.955953 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058408 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.069774 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.049890 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.085453 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.085453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194006
Printed all double excitations greater than 0.048599
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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 0.2742404953 7.4624634833
2 0.3210772677 8.7369568938
3 0.6561844917 17.8556883159
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.083104506041835
@@ 5 2 -109.036267733584197
@@ 5 3 -108.701160509645831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4242 %
Double Excitation Contribution (+/-): 0.1516 % / 0.4242 %
||T1||/||T2|| : 13.1403
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 | 29 | | 0.685711 |
| 7 3 | 1 1 | 37 | | 0.685711 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003839 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003839 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003372 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004458 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004458 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003372 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007328 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003597 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005506 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003103 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003549 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003437 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003282 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005553 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003835 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004915 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010152 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003549 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003437 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003282 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005553 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003835 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004915 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003177 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003215 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007328 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010866 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003114 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008312 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003337 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004315 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003074 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010152 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005506 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003597 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003103 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003864 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004175 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003864 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004175 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003836 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003494 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004762 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003105 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003188 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003138 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007579 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007579 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010635 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003572 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010635 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003572 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003138 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005033 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003792 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004504 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004960 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003840 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005445 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003068 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004146 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011103 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009742 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003094 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004306 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003177 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003263 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009162 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003069 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011103 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003068 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007769 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004146 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003120 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005090 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003836 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003494 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004762 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003105 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010635 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003138 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004960 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007579 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003572 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003188 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003138 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010635 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003572 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005033 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003792 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004504 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007579 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003068 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011103 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004146 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003840 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005445 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003068 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007769 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004146 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009742 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003177 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003263 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009162 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003069 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011103 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003094 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004306 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003120 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005090 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003549 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003549 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003215 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010866 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003114 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008312 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003337 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004315 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003074 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.003035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5232 %
||T1||/||T2|| : 12.6394
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 | 29 | | 0.689566 |
| 7 3 | 1 1 | 37 | | -0.689566 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003910 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003910 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003405 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004541 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004541 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003405 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005849 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014475 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004048 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004114 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004250 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011404 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004295 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005222 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005222 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003265 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003316 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004107 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003512 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003180 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005419 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004013 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004758 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003314 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009956 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003322 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003458 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003512 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.003314 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003180 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005419 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004013 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004758 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004107 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003322 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003458 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005015 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005849 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004181 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014475 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004048 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011404 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004295 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005222 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004114 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009956 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005222 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004250 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003265 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003316 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003408 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003895 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003408 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003895 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003961 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003541 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004721 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003257 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003249 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003228 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007449 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010893 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003641 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004570 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003229 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004920 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003960 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004640 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004975 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003811 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005344 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003750 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004107 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005756 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010936 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003566 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010216 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004392 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003433 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003466 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009466 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003298 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004031 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005022 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003961 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003541 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004721 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003257 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004570 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004975 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007449 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003249 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003228 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010893 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003641 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004920 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003960 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003229 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004640 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003298 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004031 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003811 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003433 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005344 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005756 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003750 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003566 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004107 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010216 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.003466 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009466 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.010936 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004392 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005022 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004733 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006161 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003300 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004349 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005105 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004945 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004316 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.006848 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003341 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004733 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006161 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003300 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004349 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005015 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005105 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004181 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003341 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004945 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004316 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.006848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.003155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3482 %
Double Excitation Contribution (+/-): 0.2932 % / 1.3587 %
||T1||/||T2|| : 7.7161
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 | | 0.950297 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.040332 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.040332 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.027143 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.027143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025705
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.3427633550 9.3270653449
2 0.7469042963 20.3242997742
3 0.8727972522 23.7500213681
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.014581646370630
@@ 6 2 -108.610440705051488
@@ 6 3 -108.484547749090666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1575 %
Double Excitation Contribution : 5.8425 %
||T1||/||T2|| : 4.0145
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 | | 0.955230 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141749 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.088496 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.051413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194070
Printed all double excitations greater than 0.048342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6367 %
Double Excitation Contribution : 5.3633 %
||T1||/||T2|| : 4.2006
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 | 17 | | 0.962255 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.055811 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.049524 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.049814 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.047170 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.068752 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046492 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.055453 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0810 %
Double Excitation Contribution : 18.9190 %
||T1||/||T2|| : 2.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.770837 |
| 6 1 | 1 1 | 1 | | 0.315500 |
| 6 1 | 2 2 | 10 | | -0.329391 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.275784 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.089895 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.184852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.180090
Printed all double excitations greater than 0.086992
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.2935039835 7.9866496617
2 0.7285676854 19.8253352106
3 0.8492382755 23.1089490004
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.063841017847992
@@ 6 2 -108.628777315925547
@@ 6 3 -108.508106725833912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7269 %
Double Excitation Contribution (+/-): 0.2400 % / 1.0331 %
||T1||/||T2|| : 8.8063
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 | | 0.975303 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031010 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050841 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5519 %
Double Excitation Contribution (+/-): 0.2401 % / 1.2080 %
||T1||/||T2|| : 8.2497
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 | 17 | | 0.966103 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.031986 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.024300 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025172 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028132 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.029094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8466 %
Double Excitation Contribution (+/-): 1.3571 % / 11.7962 %
||T1||/||T2|| : 2.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.821258 |
| 6 1 | 2 2 | 10 | | -0.381283 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.198112 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.073681 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.103215 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.208566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.186383
Printed all double excitations greater than 0.072535
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.3427633550 9.3270653449
2 0.7469042963 20.3242997742
3 0.8727972522 23.7500213681
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.014581646370630
@@ 7 2 -108.610440705051488
@@ 7 3 -108.484547749090652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1575 %
Double Excitation Contribution : 5.8425 %
||T1||/||T2|| : 4.0145
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 | | 0.955230 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.088496 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141749 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.051413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194070
Printed all double excitations greater than 0.048342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6367 %
Double Excitation Contribution : 5.3633 %
||T1||/||T2|| : 4.2006
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 | 20 | | 0.962255 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.049524 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.049814 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.055811 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046492 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.055453 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.047170 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.068752 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.049345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0810 %
Double Excitation Contribution : 18.9190 %
||T1||/||T2|| : 2.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.770837 |
| 7 1 | 1 1 | 1 | | 0.315500 |
| 7 1 | 2 2 | 10 | | -0.329391 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.089895 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.275784 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.184852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.180090
Printed all double excitations greater than 0.086992
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.2935039835 7.9866496617
2 0.7285676854 19.8253352106
3 0.8492382755 23.1089490004
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.063841017848006
@@ 7 2 -108.628777315925561
@@ 7 3 -108.508106725833912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7269 %
Double Excitation Contribution (+/-): 0.2400 % / 1.0331 %
||T1||/||T2|| : 8.8063
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 | | 0.975303 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027803 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050841 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5519 %
Double Excitation Contribution (+/-): 0.2401 % / 1.2080 %
||T1||/||T2|| : 8.2497
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 | 20 | | 0.966103 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.031986 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025172 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028132 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.024300 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.029094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8466 %
Double Excitation Contribution (+/-): 1.3571 % / 11.7962 %
||T1||/||T2|| : 2.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.821258 |
| 7 1 | 2 2 | 10 | | -0.381283 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.103215 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.198112 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.073681 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.208566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.186383
Printed all double excitations greater than 0.072535
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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 0.3619408561 9.8489116973
2 0.3788130676 10.3080279260
3 0.9530899411 25.9348965731
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.995404145208084
@@ 8 2 -108.978531933741564
@@ 8 3 -108.404255060261178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5124 %
Double Excitation Contribution : 2.4876 %
||T1||/||T2|| : 6.2609
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 | 15 | | -0.686526 |
| 7 2 | 1 1 | 7 | | 0.686526 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007227 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007227 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006598 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006598 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012164 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008899 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019944 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016011 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009627 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008783 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.013125 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023076 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007912 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009627 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008783 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013843 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013665 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006731 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011138 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008159 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011138 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008159 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013665 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006731 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007540 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012164 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008899 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.013125 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023076 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007912 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009627 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019944 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016011 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009627 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013843 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006476 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007540 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006476 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007777 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007354 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009169 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006507 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021427 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015069 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007073 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.021427 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007073 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009326 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008021 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009380 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015069 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007137 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007137 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006999 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006999 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022500 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011544 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011544 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008359 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022500 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008359 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010704 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007777 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007355 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009169 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006507 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015069 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015069 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.021427 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007073 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021427 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007073 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009326 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008021 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009380 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011544 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007137 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006999 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008359 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007137 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006999 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011544 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022500 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022500 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008359 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010704 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012164 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019799 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009627 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014833 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007602 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012734 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009627 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006478 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017360 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008899 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008393 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013843 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.010762 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009474 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010495 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006566 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012164 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012734 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009627 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007602 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008899 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019799 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009627 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008393 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013843 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.010762 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009474 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010495 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006566 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017360 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014833 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.006309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4188 %
Double Excitation Contribution : 3.5812 %
||T1||/||T2|| : 5.1888
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 | 15 | | 0.684631 |
| 7 2 | 1 1 | 7 | | 0.684631 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.058649 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.041976 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.058649 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.041976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3717 %
Double Excitation Contribution : 10.6283 %
||T1||/||T2|| : 2.8998
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 | 16 | | 0.658120 |
| 7 2 | 2 1 | 8 | | 0.658198 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.065556 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.088422 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.088429 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.065548 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080399 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.092442 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.092434 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189073
Printed all double excitations greater than 0.065202
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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 0.3210774934 8.7369630345
2 0.3552240118 9.6661370667
3 0.8646190923 23.5274823155
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.036267507916889
@@ 8 2 -109.002120989496646
@@ 8 3 -108.492725909046030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5232 %
||T1||/||T2|| : 12.6395
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 | 15 | | 0.689564 |
| 7 2 | 1 1 | 7 | | 0.689564 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003910 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003910 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003406 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003406 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003512 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006000 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007250 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004541 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009805 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009193 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003342 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004541 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003551 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003168 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006428 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003749 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006428 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003749 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003551 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003168 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003895 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003512 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005016 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009805 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004180 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009193 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003342 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006000 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007250 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003408 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003895 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003408 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003960 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003541 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004721 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003256 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010894 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003229 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003156 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004973 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003641 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003249 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004570 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003230 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004918 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003959 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004642 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007447 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003811 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003566 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003433 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010214 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004391 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005344 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003298 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010936 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005757 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004031 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004316 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003466 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009465 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003750 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004107 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005022 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003960 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003541 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004721 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003256 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003249 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007447 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004570 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010894 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003641 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004918 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003959 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003229 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003230 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004642 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003156 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004973 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003811 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005344 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005757 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003298 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003566 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003433 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003750 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010214 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003466 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009465 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004031 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004316 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010936 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004107 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004391 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005022 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004733 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006161 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005253 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006830 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004512 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003311 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005678 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004945 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008314 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003301 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004349 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004248 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006848 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003180 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005420 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004013 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004759 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005224 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003265 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003316 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004733 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006161 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005016 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004180 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005678 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004945 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003311 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003301 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004349 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005253 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006830 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004248 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006848 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003180 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005420 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004013 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004759 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005224 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003265 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003316 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008314 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.003155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9928 %
Double Excitation Contribution (+/-): 0.1219 % / 0.8853 %
||T1||/||T2|| : 9.9140
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 | 15 | | 0.691425 |
| 7 2 | 1 1 | 7 | | -0.691425 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029578 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.021187 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029578 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.021187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8892 %
Double Excitation Contribution (+/-): 0.6196 % / 95.4912 %
||T1||/||T2|| : 0.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.124622 |
| 8 1 | 1 2 | 4 | | -0.142485 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.670199 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.670193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.039442
Printed all double excitations greater than 0.196072
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3573450013318791
Iter. 1: Coupled cluster CC3 energy : -109.3788316008087520
Iter. 2: Coupled cluster CC3 energy : -109.3768484869630839
Iter. 3: Coupled cluster CC3 energy : -109.3775065097046166
Iter. 4: Coupled cluster CC3 energy : -109.3775591608826261
Iter. 5: Coupled cluster CC3 energy : -109.3775660805413139
Iter. 6: Coupled cluster CC3 energy : -109.3775715914401161
Iter. 7: Coupled cluster CC3 energy : -109.3775735850546766
Iter. 8: Coupled cluster CC3 energy : -109.3775738188187461
Iter. 9: Coupled cluster CC3 energy : -109.3775738903051149
Iter. 10: Coupled cluster CC3 energy : -109.3775739090128667
Iter. 11: Coupled cluster CC3 energy : -109.3775739193408185
Iter. 12: Coupled cluster CC3 energy : -109.3775739196829022
CC3 energy converged to within 0.10D-07 is -109.377573919683
Final 2-norm of the CC vector function: 2.76862128D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3573450013
Total CC3 energy: -109.3775739197
+--------------------------------------------+
! 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: 6915
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= 0.786606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6485043968 17.6467023027
2 0.6695149533 18.2184286299
3 0.7228849400 19.6706998416
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.729069522901000
@@ 1 2 -108.708058966334207
@@ 1 3 -108.654688979695266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1010 %
Double Excitation Contribution : 85.8990 %
||T1||/||T2|| : 0.4052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.330022 |
| 2 2 | 1 1 | 27 | | -0.112462 |
| 3 3 | 1 1 | 34 | | -0.112462 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.330382 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.330382 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.694675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.075103
Printed all double excitations greater than 0.185363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0721 %
Double Excitation Contribution : 15.9279 %
||T1||/||T2|| : 2.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.909066 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.088486 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.107776 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.088486 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.107776 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.209492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.183382
Printed all double excitations greater than 0.079819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0223 %
Double Excitation Contribution : 88.9777 %
||T1||/||T2|| : 0.3520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.270828 |
| 1 1 | 2 2 | 15 | | -0.142508 |
| 5 5 | 1 1 | 41 | | 0.113612 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.206081 |
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.206081 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.588918 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.588918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.066400
Printed all double excitations greater than 0.188656
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= 0.722885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650079 17.689558
2 0.669791 18.225928
3 0.725036 19.729230
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= 0.725036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650031 17.688250
2 0.669785 18.225768
3 0.724970 19.727435
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.652603997978915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4108 %
Double Excitation Contribution : 84.5892 %
||T1||/||T2|| : 0.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.348445 |
| 2 2 | 1 1 | 27 | | -0.113695 |
| 3 3 | 1 1 | 34 | | -0.113695 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.327648 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.327648 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.688351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.078513
Printed all double excitations greater than 0.183945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4598 %
Double Excitation Contribution : 16.5402 %
||T1||/||T2|| : 2.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.905705 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.094563 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106769 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.094563 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106769 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.221511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.182713
Printed all double excitations greater than 0.081339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8016 %
Double Excitation Contribution : 89.1984 %
||T1||/||T2|| : 0.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.263347 |
| 1 1 | 2 2 | 15 | | -0.146157 |
| 5 5 | 1 1 | 41 | | 0.116747 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.208179 |
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.208179 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.589097 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.589097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.065731
Printed all double excitations greater than 0.188890
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= 0.669785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651331 17.723629
2 0.670024 18.232288
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= 0.670024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651326 17.723491
2 0.670024 18.232272
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.707550218864313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7168 %
Double Excitation Contribution : 83.2832 %
||T1||/||T2|| : 0.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.366066 |
| 2 2 | 1 1 | 27 | | -0.114686 |
| 3 3 | 1 1 | 34 | | -0.114686 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.324866 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.324866 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.682040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.081772
Printed all double excitations greater than 0.182519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7912 %
Double Excitation Contribution : 17.2088 %
||T1||/||T2|| : 2.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.902010 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.100441 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.105850 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.100441 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.105850 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.233086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.181979
Printed all double excitations greater than 0.082967
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651754 17.735135
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651746 17.734902
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.725828257273236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1751 %
Double Excitation Contribution : 82.8249 %
||T1||/||T2|| : 0.4554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.372109 |
| 2 2 | 1 1 | 27 | | -0.114952 |
| 3 3 | 1 1 | 34 | | -0.114952 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.323927 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.323927 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.679830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.082886
Printed all double excitations greater than 0.182016
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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= 0.768970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6233006176 16.9608725826
2 0.7389014266 20.1065306124
3 0.7596106268 20.6700566160
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.754273302129576
@@ 1 2 -108.638672493086943
@@ 1 3 -108.617963292875132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution (+/-): 0.4330 % / 1.5301 %
||T1||/||T2|| : 7.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.957111 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052271 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9911 %
Double Excitation Contribution (+/-): 0.4845 % / 1.5244 %
||T1||/||T2|| : 6.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.653981 |
| 2 2 | 1 1 | 27 | | -0.315392 |
| 3 3 | 1 1 | 34 | | -0.315392 |
| 5 5 | 1 1 | 41 | | -0.556050 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033037 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033037 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040350 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033156 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8256 %
Double Excitation Contribution (+/-): 1.8322 % / 1.3422 %
||T1||/||T2|| : 5.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.413026 |
| 2 2 | 1 1 | 27 | | 0.605831 |
| 3 3 | 1 1 | 34 | | 0.605831 |
| 5 5 | 1 1 | 41 | | -0.228260 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.115824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035634
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= 0.759611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623314 16.961226
2 0.738923 20.107124
3 0.759647 20.671039
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.617927196507907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0382 %
Double Excitation Contribution (+/-): 0.4327 % / 1.5291 %
||T1||/||T2|| : 7.0692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.957132 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052250 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9926 %
Double Excitation Contribution (+/-): 0.4836 % / 1.5239 %
||T1||/||T2|| : 6.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.654176 |
| 2 2 | 1 1 | 27 | | -0.315097 |
| 3 3 | 1 1 | 34 | | -0.315097 |
| 5 5 | 1 1 | 41 | | -0.556189 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033018 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033018 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040272 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033160 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8276 %
Double Excitation Contribution (+/-): 1.8312 % / 1.3412 %
||T1||/||T2|| : 5.5246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.412755 |
| 2 2 | 1 1 | 27 | | 0.605970 |
| 3 3 | 1 1 | 34 | | 0.605970 |
| 5 5 | 1 1 | 41 | | -0.228006 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.115793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035623
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= 0.738923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623347 16.962123
2 0.738983 20.108756
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.638590720944620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0414 %
Double Excitation Contribution (+/-): 0.4319 % / 1.5267 %
||T1||/||T2|| : 7.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.957178 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052195 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0005 %
Double Excitation Contribution (+/-): 0.4810 % / 1.5185 %
||T1||/||T2|| : 7.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.654253 |
| 2 2 | 1 1 | 27 | | -0.315025 |
| 3 3 | 1 1 | 34 | | -0.315025 |
| 5 5 | 1 1 | 41 | | -0.556255 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032915 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032915 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040007 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033027 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028280
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623548 16.967611
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623548 16.967617
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.754025461236637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0623 %
Double Excitation Contribution (+/-): 0.4277 % / 1.5100 %
||T1||/||T2|| : 7.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.957386 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.051828 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.051828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.756755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4914201291 13.3722219428
2 0.6910451777 18.8042958360
3 0.7090748969 19.2949094543
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.886153790533982
@@ 2 2 -108.686528742012044
@@ 2 3 -108.668499022742964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5364 %
Double Excitation Contribution : 24.4636 %
||T1||/||T2|| : 1.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.853922 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.353604 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185915 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.177886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.173823
Printed all double excitations greater than 0.098921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7924 %
Double Excitation Contribution : 6.2076 %
||T1||/||T2|| : 3.8871
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 | 15 | | 0.964463 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080818 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056605 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.082304 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193693
Printed all double excitations greater than 0.049830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8414 %
Double Excitation Contribution : 77.1586 %
||T1||/||T2|| : 0.5441
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 | 15 | | 0.154652 |
| 2 1 | 1 2 | 8 | | -0.270277 |
| 6 5 | 1 1 | 31 | | 0.354084 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.480417 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.215913 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.637650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.095585
Printed all double excitations greater than 0.175680
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= 0.709075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491703 13.379922
2 0.691354 18.812687
3 0.710597 19.336334
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= 0.710597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491694 13.379687
2 0.691345 18.812456
3 0.710556 19.335208
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.667018088889250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7583 %
Double Excitation Contribution : 24.2417 %
||T1||/||T2|| : 1.7678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.855211 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.351767 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184960 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.176756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.174078
Printed all double excitations greater than 0.098472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8855 %
Double Excitation Contribution : 6.1145 %
||T1||/||T2|| : 3.9185
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 | 15 | | 0.965049 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080695 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056496 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.079525 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9786 %
Double Excitation Contribution : 77.0214 %
||T1||/||T2|| : 0.5462
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 | 15 | | 0.146618 |
| 2 1 | 1 2 | 8 | | -0.279758 |
| 6 5 | 1 1 | 31 | | 0.352035 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.482407 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.213171 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.635551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.095872
Printed all double excitations greater than 0.175524
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= 0.691345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491806 13.382720
2 0.691464 18.815700
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= 0.691464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491805 13.382702
2 0.691464 18.815682
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.686110292454444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8462 %
Double Excitation Contribution : 24.1538 %
||T1||/||T2|| : 1.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.855720 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.351030 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184609 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.176273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.174179
Printed all double excitations greater than 0.098293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9149 %
Double Excitation Contribution : 6.0851 %
||T1||/||T2|| : 3.9286
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 | 15 | | 0.965227 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080643 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056449 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078662 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049336
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492885 13.412079
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492880 13.411938
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.884694256707405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6709 %
Double Excitation Contribution : 23.3291 %
||T1||/||T2|| : 1.8129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.860489 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.344109 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.181078 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.171915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.175124
Printed all double excitations greater than 0.096600
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.728244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4137945596 11.2599227448
2 0.6335871357 17.2407829808
3 0.6672455952 18.1566762527
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.963779360101341
@@ 2 2 -108.743986783954782
@@ 2 3 -108.710328324507699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9529 %
Double Excitation Contribution (+/-): 0.3101 % / 2.7370 %
||T1||/||T2|| : 5.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964468 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047718 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039621 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.102679 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.058152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0017 %
Double Excitation Contribution (+/-): 19.3776 % / 72.6208 %
||T1||/||T2|| : 0.2949
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 | 15 | | 0.081398 |
| 2 1 | 1 2 | 8 | | -0.250003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.560498 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.419637 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.569689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.056574
Printed all double excitations greater than 0.191832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4040 %
Double Excitation Contribution (+/-): 0.3238 % / 1.2722 %
||T1||/||T2|| : 7.8521
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 | 15 | | 0.970224 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028719 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030176 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.029855 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025267
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= 0.667246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413928 11.263562
2 0.635616 17.295978
3 0.667588 18.165985
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= 0.667588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413929 11.263578
2 0.635605 17.295698
3 0.667586 18.165952
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.709987459526118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9820 %
Double Excitation Contribution (+/-): 0.3084 % / 2.7096 %
||T1||/||T2|| : 5.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964626 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047516 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039459 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.101968 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.034745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2923 %
Double Excitation Contribution (+/-): 19.1444 % / 72.5633 %
||T1||/||T2|| : 0.3007
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 | 15 | | 0.085839 |
| 2 1 | 1 2 | 8 | | -0.254291 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.559619 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.417002 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.570401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.057593
Printed all double excitations greater than 0.191528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4323 %
Double Excitation Contribution (+/-): 0.3198 % / 1.2480 %
||T1||/||T2|| : 7.9237
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 | 15 | | 0.970150 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028629 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028653 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.029736 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.032779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025042
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= 0.635605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413998 11.265450
2 0.636633 17.323653
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= 0.636633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413999 11.265496
2 0.636602 17.322835
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.740971443947274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9964 %
Double Excitation Contribution (+/-): 0.3074 % / 2.6962 %
||T1||/||T2|| : 5.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964707 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047410 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039358 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.101614 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4407 %
Double Excitation Contribution (+/-): 19.0175 % / 72.5418 %
||T1||/||T2|| : 0.3036
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 | 15 | | 0.087867 |
| 2 1 | 1 2 | 8 | | -0.256499 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.559176 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.415562 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.570815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.058106
Printed all double excitations greater than 0.191373
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414461 11.278067
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414462 11.278084
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.963111952965065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0861 %
Double Excitation Contribution (+/-): 0.3020 % / 2.6120 %
||T1||/||T2|| : 5.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.965202 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.046741 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038819 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.099382 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.055887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034140
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.756755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4914201291 13.3722219428
2 0.6910451777 18.8042958360
3 0.7090748969 19.2949094543
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.886153790533982
@@ 3 2 -108.686528742012044
@@ 3 3 -108.668499022742964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5364 %
Double Excitation Contribution : 24.4636 %
||T1||/||T2|| : 1.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.853922 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185915 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.353604 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.177886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.173823
Printed all double excitations greater than 0.098921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7924 %
Double Excitation Contribution : 6.2076 %
||T1||/||T2|| : 3.8871
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 | 18 | | 0.964463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080818 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056605 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.082304 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193693
Printed all double excitations greater than 0.049830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8414 %
Double Excitation Contribution : 77.1586 %
||T1||/||T2|| : 0.5441
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 | 18 | | 0.154652 |
| 3 1 | 1 2 | 8 | | -0.270277 |
| 7 5 | 1 1 | 31 | | 0.354084 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.480417 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.637650 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.215913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.095585
Printed all double excitations greater than 0.175680
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= 0.709075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491703 13.379922
2 0.691354 18.812687
3 0.710597 19.336334
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= 0.710597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491694 13.379687
2 0.691345 18.812456
3 0.710556 19.335208
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.667018088889250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7583 %
Double Excitation Contribution : 24.2417 %
||T1||/||T2|| : 1.7678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.855211 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184960 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.351767 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.176756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.174078
Printed all double excitations greater than 0.098472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8855 %
Double Excitation Contribution : 6.1145 %
||T1||/||T2|| : 3.9185
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 | 18 | | 0.965049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080695 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056496 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.079525 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9786 %
Double Excitation Contribution : 77.0214 %
||T1||/||T2|| : 0.5462
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 | 18 | | 0.146618 |
| 3 1 | 1 2 | 8 | | -0.279758 |
| 7 5 | 1 1 | 31 | | 0.352035 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482407 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.635551 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.213171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.095872
Printed all double excitations greater than 0.175524
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= 0.691345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491806 13.382720
2 0.691464 18.815700
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= 0.691464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491805 13.382702
2 0.691464 18.815682
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.686110292454444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8462 %
Double Excitation Contribution : 24.1538 %
||T1||/||T2|| : 1.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.855720 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184609 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.351030 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.176273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.174179
Printed all double excitations greater than 0.098293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9149 %
Double Excitation Contribution : 6.0851 %
||T1||/||T2|| : 3.9286
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 | 18 | | 0.965227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080643 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056449 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078662 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049336
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492885 13.412079
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492880 13.411938
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.884694256707405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6709 %
Double Excitation Contribution : 23.3291 %
||T1||/||T2|| : 1.8129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.860489 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.181078 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.344109 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.171915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.175124
Printed all double excitations greater than 0.096600
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.728244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4137945596 11.2599227448
2 0.6335871357 17.2407829808
3 0.6672455952 18.1566762527
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.963779360101341
@@ 3 2 -108.743986783954782
@@ 3 3 -108.710328324507699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9529 %
Double Excitation Contribution (+/-): 0.3101 % / 2.7370 %
||T1||/||T2|| : 5.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964468 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.102679 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047718 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039621 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.058152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0017 %
Double Excitation Contribution (+/-): 19.3776 % / 72.6208 %
||T1||/||T2|| : 0.2949
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 | 18 | | 0.081398 |
| 3 1 | 1 2 | 8 | | -0.250003 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.560498 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.419637 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.569689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.056574
Printed all double excitations greater than 0.191832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4040 %
Double Excitation Contribution (+/-): 0.3238 % / 1.2722 %
||T1||/||T2|| : 7.8521
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 | 18 | | 0.970224 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028719 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030176 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.029855 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.033687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025267
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= 0.667246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413928 11.263562
2 0.635616 17.295978
3 0.667588 18.165985
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= 0.667588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413929 11.263578
2 0.635605 17.295698
3 0.667586 18.165952
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.709987459526118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9820 %
Double Excitation Contribution (+/-): 0.3084 % / 2.7096 %
||T1||/||T2|| : 5.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964626 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.101968 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047516 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039459 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.034745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2923 %
Double Excitation Contribution (+/-): 19.1444 % / 72.5633 %
||T1||/||T2|| : 0.3007
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 | 18 | | 0.085839 |
| 3 1 | 1 2 | 8 | | -0.254291 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.559619 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.417002 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.570401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.057593
Printed all double excitations greater than 0.191528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4323 %
Double Excitation Contribution (+/-): 0.3198 % / 1.2480 %
||T1||/||T2|| : 7.9237
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 | 18 | | 0.970150 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028629 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028653 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.029736 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.032779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025042
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= 0.635605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413998 11.265450
2 0.636633 17.323653
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= 0.636633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413999 11.265496
2 0.636602 17.322835
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.740971443947274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9964 %
Double Excitation Contribution (+/-): 0.3074 % / 2.6962 %
||T1||/||T2|| : 5.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964707 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.101614 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047410 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039358 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4407 %
Double Excitation Contribution (+/-): 19.0175 % / 72.5418 %
||T1||/||T2|| : 0.3036
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 | 18 | | 0.087867 |
| 3 1 | 1 2 | 8 | | -0.256499 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.559176 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.415562 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.570815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.058106
Printed all double excitations greater than 0.191373
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414461 11.278067
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414462 11.278084
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.963111952965050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0861 %
Double Excitation Contribution (+/-): 0.3020 % / 2.6120 %
||T1||/||T2|| : 5.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.965202 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.099382 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.046741 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038819 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.055887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034140
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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= 0.806975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6929201321 18.8553159410
2 0.7646623714 20.8075215783
3 0.7765930411 21.1321716153
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.684653787596517
@@ 4 2 -108.612911548310024
@@ 4 3 -108.600980878612589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5255 %
Double Excitation Contribution : 99.4745 %
||T1||/||T2|| : 0.0727
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 | 14 | | -0.018583 |
| 3 2 | 1 1 | 7 | | -0.018583 |
| 4 1 | 1 2 | 4 | | -0.061864 |
| 8 5 | 1 1 | 21 | | 0.021179 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.308445 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.014498
Printed all double excitations greater than 0.199474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4685 %
Double Excitation Contribution : 34.5315 %
||T1||/||T2|| : 1.3769
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 | 14 | | 0.569524 |
| 3 2 | 1 1 | 7 | | 0.569524 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.297195 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.199693 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.297191 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.199697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.161825
Printed all double excitations greater than 0.117527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6527 %
Double Excitation Contribution : 25.3473 %
||T1||/||T2|| : 1.7162
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 | 14 | | -0.609075 |
| 3 2 | 1 1 | 7 | | 0.609075 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.213770 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.213772 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.213770 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.213772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.172804
Printed all double excitations greater than 0.100692
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= 0.776593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694091 18.887181
2 0.764945 20.815214
3 0.776878 21.139937
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= 0.776878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694080 18.886885
2 0.764943 20.815147
3 0.776876 21.139869
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.600698011883779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5310 %
Double Excitation Contribution : 99.4690 %
||T1||/||T2|| : 0.0731
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 | 14 | | -0.018918 |
| 3 2 | 1 1 | 7 | | -0.018918 |
| 4 1 | 1 2 | 4 | | -0.062059 |
| 8 5 | 1 1 | 21 | | 0.021308 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.309817 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.014574
Printed all double excitations greater than 0.199468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8101 %
Double Excitation Contribution : 34.1899 %
||T1||/||T2|| : 1.3874
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 | 14 | | 0.571031 |
| 3 2 | 1 1 | 7 | | 0.571031 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.295377 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.198465 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.295371 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.198472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.162247
Printed all double excitations greater than 0.116944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0029 %
Double Excitation Contribution : 24.9971 %
||T1||/||T2|| : 1.7322
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 | 14 | | -0.610518 |
| 3 2 | 1 1 | 7 | | 0.610518 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.211853 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.211857 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.211853 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.211857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.173208
Printed all double excitations greater than 0.099994
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= 0.764943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694533 18.899212
2 0.765052 20.818131
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= 0.765052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694529 18.899099
2 0.765051 20.818106
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.612522589056809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5334 %
Double Excitation Contribution : 99.4666 %
||T1||/||T2|| : 0.0732
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 | 14 | | -0.019043 |
| 3 2 | 1 1 | 7 | | -0.019043 |
| 4 1 | 1 2 | 4 | | -0.062151 |
| 8 5 | 1 1 | 21 | | 0.021358 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.310320 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.014606
Printed all double excitations greater than 0.199466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9374 %
Double Excitation Contribution : 34.0626 %
||T1||/||T2|| : 1.3913
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 | 14 | | 0.571590 |
| 3 2 | 1 1 | 7 | | 0.571590 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.294688 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.198009 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.294677 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.198020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.162404
Printed all double excitations greater than 0.116726
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697117 18.969518
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697024 18.966997
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.680549593509312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5466 %
Double Excitation Contribution : 99.4534 %
||T1||/||T2|| : 0.0741
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 | 14 | | -0.019848 |
| 3 2 | 1 1 | 7 | | -0.019848 |
| 4 1 | 1 2 | 4 | | -0.062605 |
| 8 5 | 1 1 | 21 | | 0.021620 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.313158 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.907231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.014786
Printed all double excitations greater than 0.199453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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= 0.782579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6545065192 17.8100283629
2 0.6652294136 18.1018131611
3 0.7084453850 19.2777795635
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.723067400446396
@@ 4 2 -108.712344506086197
@@ 4 3 -108.669128534664793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8128 %
Double Excitation Contribution (+/-): 0.0916 % / 98.0956 %
||T1||/||T2|| : 0.1359
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 | 14 | | -0.093078 |
| 3 2 | 1 1 | 7 | | -0.093078 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487634 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455400 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487634 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.026928
Printed all double excitations greater than 0.198179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0925 %
Double Excitation Contribution (+/-): 0.6733 % / 99.2342 %
||T1||/||T2|| : 0.0304
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 | 14 | | -0.021442 |
| 3 2 | 1 1 | 7 | | 0.021442 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.288042 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.006082
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6703 %
Double Excitation Contribution (+/-): 0.3189 % / 90.0107 %
||T1||/||T2|| : 0.3272
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 | 14 | | 0.216952 |
| 3 2 | 1 1 | 7 | | -0.216952 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476317 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.406820 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476317 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.406820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.062194
Printed all double excitations greater than 0.190084
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= 0.708445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656394 17.861391
2 0.668140 18.181013
3 0.710452 19.332390
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= 0.710452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656345 17.860047
2 0.668063 18.178929
3 0.710404 19.331065
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.667170313895156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8642 %
Double Excitation Contribution (+/-): 0.0916 % / 98.0442 %
||T1||/||T2|| : 0.1378
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 | 14 | | -0.094437 |
| 3 2 | 1 1 | 7 | | -0.094437 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487448 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455187 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487448 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.027307
Printed all double excitations greater than 0.198127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0899 %
Double Excitation Contribution (+/-): 0.6758 % / 99.2343 %
||T1||/||T2|| : 0.0300
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 | 14 | | -0.021140 |
| 3 2 | 1 1 | 7 | | 0.021140 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.291595 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.005996
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1426 %
Double Excitation Contribution (+/-): 0.3163 % / 89.5411 %
||T1||/||T2|| : 0.3360
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 | 14 | | 0.222276 |
| 3 2 | 1 1 | 7 | | -0.222276 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476241 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.405333 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476241 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.405333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.063695
Printed all double excitations greater than 0.189586
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= 0.668063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657387 17.888419
2 0.669656 18.222265
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= 0.669656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657349 17.887378
2 0.669597 18.220654
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.707977185791577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8923 %
Double Excitation Contribution (+/-): 0.0916 % / 98.0161 %
||T1||/||T2|| : 0.1389
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 | 14 | | -0.095169 |
| 3 2 | 1 1 | 7 | | -0.095169 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487369 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455048 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487369 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.027512
Printed all double excitations greater than 0.198099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0893 %
Double Excitation Contribution (+/-): 0.6771 % / 99.2336 %
||T1||/||T2|| : 0.0299
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 | 14 | | -0.021073 |
| 3 2 | 1 1 | 7 | | 0.021073 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.293382 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.005977
Printed all double excitations greater than 0.199911
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657644 17.895416
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657637 17.895224
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.719936519000868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8942 %
Double Excitation Contribution (+/-): 0.0916 % / 98.0142 %
||T1||/||T2|| : 0.1390
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 | 14 | | -0.095218 |
| 3 2 | 1 1 | 7 | | -0.095218 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487360 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455033 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487360 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.027526
Printed all double excitations greater than 0.198097
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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= 0.690182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3713695504 10.1054795210
2 0.5514004041 15.0043682496
3 0.6846960929 18.6315284499
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.006204369239185
@@ 5 2 -108.826173515577239
@@ 5 3 -108.692877826823036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9377 %
Double Excitation Contribution : 4.0623 %
||T1||/||T2|| : 4.8597
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 | 29 | | -0.683837 |
| 7 3 | 1 1 | 37 | | 0.683837 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071683 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046310 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071683 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.040310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9807 %
Double Excitation Contribution : 4.0193 %
||T1||/||T2|| : 4.8867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.220892 |
| 6 2 | 1 1 | 29 | | 0.653648 |
| 7 3 | 1 1 | 37 | | 0.653648 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058990 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048511 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058990 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3254 %
Double Excitation Contribution : 7.6746 %
||T1||/||T2|| : 3.4684
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 | | 0.946351 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.068036 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078652 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.100001 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.100001 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056586 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055406
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= 0.684696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371409 10.106545
2 0.551491 15.006842
3 0.684708 18.631839
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.692866400129361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9384 %
Double Excitation Contribution : 4.0616 %
||T1||/||T2|| : 4.8601
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 | 29 | | -0.683837 |
| 7 3 | 1 1 | 37 | | 0.683837 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071665 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046300 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071665 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.040307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9813 %
Double Excitation Contribution : 4.0187 %
||T1||/||T2|| : 4.8871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.220945 |
| 6 2 | 1 1 | 29 | | 0.653633 |
| 7 3 | 1 1 | 37 | | 0.653633 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058973 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048506 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058973 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3289 %
Double Excitation Contribution : 7.6711 %
||T1||/||T2|| : 3.4693
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 | | 0.946374 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.068017 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078631 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099973 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099973 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056578 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192176
Printed all double excitations greater than 0.055394
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= 0.551491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372305 10.130930
2 0.553545 15.062718
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= 0.553545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372292 10.130590
2 0.553517 15.061962
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.824056980577808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9658 %
Double Excitation Contribution : 4.0342 %
||T1||/||T2|| : 4.8773
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 | 29 | | -0.683899 |
| 7 3 | 1 1 | 37 | | 0.683899 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070870 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046121 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070870 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9960 %
Double Excitation Contribution : 4.0040 %
||T1||/||T2|| : 4.8965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.223446 |
| 6 2 | 1 1 | 29 | | 0.653071 |
| 7 3 | 1 1 | 37 | | 0.653071 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058337 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048368 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058337 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040020
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373369 10.159892
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373363 10.159736
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.004210484512427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9979 %
Double Excitation Contribution : 4.0021 %
||T1||/||T2|| : 4.8976
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 | 29 | | -0.683973 |
| 7 3 | 1 1 | 37 | | 0.683973 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.040133 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.040133 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.069950 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.045912 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.069950 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.045912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040011
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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= 0.656184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740311683 7.4567674051
2 0.3183229291 8.6620075269
3 0.6501911771 17.6926019311
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.103542751418772
@@ 5 2 -109.059250990570504
@@ 5 3 -108.727382742540712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.1596 % / 0.4814 %
||T1||/||T2|| : 12.4501
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 | 29 | | 0.686763 |
| 7 3 | 1 1 | 37 | | 0.686763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003872 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003872 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003440 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004616 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004616 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003440 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009123 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003297 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004078 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005780 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003711 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004249 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003585 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006039 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004101 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005243 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011933 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003711 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004249 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003585 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006039 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004101 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005243 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003253 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009123 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010613 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003297 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008859 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003401 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004560 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011933 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005780 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004078 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003868 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004141 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003868 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004141 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003990 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003654 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004968 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003482 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003278 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008114 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008114 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011278 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003663 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011278 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003663 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003278 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005610 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004157 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004603 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005606 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003882 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005558 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004230 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011694 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010959 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003270 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004725 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003580 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003299 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003886 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010097 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003380 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011694 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008051 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004230 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005282 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003654 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004968 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011278 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003278 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005606 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008114 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003663 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003482 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003278 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011278 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003663 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005610 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004157 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004603 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008114 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011694 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004230 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003882 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005558 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008051 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004230 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010959 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003299 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003886 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010097 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003380 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011694 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003270 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004725 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005282 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003711 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003711 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010613 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008859 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003401 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004560 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.1122 % / 0.5653 %
||T1||/||T2|| : 12.1087
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 | 29 | | 0.690433 |
| 7 3 | 1 1 | 37 | | -0.690433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003843 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003843 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003415 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004635 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004635 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003415 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004094 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013975 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003425 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003868 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004799 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011929 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004288 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005413 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005485 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003341 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003333 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004148 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003633 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003490 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005849 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004282 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005056 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004260 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011715 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003554 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003680 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003633 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004260 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003490 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005849 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004282 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005056 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004148 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003554 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003680 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006700 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004094 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004805 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013975 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003425 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011929 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004288 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005413 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003868 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011715 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005485 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004799 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003341 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003333 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003329 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003840 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003329 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003840 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004091 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004874 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003494 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003329 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007920 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011482 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003730 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004769 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003387 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005239 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004291 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004718 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003459 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005532 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003829 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003850 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004193 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005951 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011516 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003731 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011358 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003301 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004770 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003589 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003458 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004081 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010394 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003398 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004099 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005224 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004091 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003678 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004874 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004769 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003459 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005532 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007920 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003494 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003329 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011482 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003730 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005239 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004291 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003387 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004718 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004099 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003829 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003589 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005951 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003850 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003731 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004193 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011358 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003458 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004081 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010394 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003398 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011516 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003301 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004770 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005224 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005008 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006531 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003500 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004710 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005635 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004961 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004576 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007250 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003637 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005008 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006531 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003500 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004710 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006700 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005635 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004805 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003637 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004961 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004576 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6149 %
Double Excitation Contribution (+/-): 0.3795 % / 2.0056 %
||T1||/||T2|| : 6.3974
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 | | 0.946539 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.046795 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.046795 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.044152 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.031802 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.044152 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.031802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030887
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= 0.650191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274047 7.457190
2 0.318348 8.662701
3 0.650186 17.692458
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.727388028934797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.1596 % / 0.4814 %
||T1||/||T2|| : 12.4501
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 | 29 | | 0.686763 |
| 7 3 | 1 1 | 37 | | 0.686763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003872 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003872 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003440 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004616 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004616 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003440 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009123 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003297 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004078 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005780 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003711 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004249 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003585 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006039 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004101 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005243 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011933 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003711 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004249 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003585 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006039 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004101 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005243 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003253 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009123 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010613 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003297 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008859 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003401 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004560 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011933 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005780 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004078 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003868 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004141 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003868 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004141 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003990 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003654 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004968 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003482 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003278 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008114 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008114 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011278 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003663 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011278 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003663 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003278 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005610 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004157 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004603 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005606 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003882 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005558 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004230 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011694 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010959 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003270 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004724 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003580 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003299 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003886 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010097 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003380 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011694 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008051 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004230 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005281 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003654 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004968 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011278 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003278 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005606 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008114 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003663 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003482 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003278 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011278 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003663 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005610 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004157 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004603 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008114 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011694 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004230 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003882 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005558 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008051 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004230 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010959 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003299 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003886 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010097 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003380 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011694 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003270 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004724 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005281 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003711 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003711 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010613 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008859 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003401 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004560 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.1122 % / 0.5653 %
||T1||/||T2|| : 12.1087
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 | 29 | | 0.690433 |
| 7 3 | 1 1 | 37 | | -0.690433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003843 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003843 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003415 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004635 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004635 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003415 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004094 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013975 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003425 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003868 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004799 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011929 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004288 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005413 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005485 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003341 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003333 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004148 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003633 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003490 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005849 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004282 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005056 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004260 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011715 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003554 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003680 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003633 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004260 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003490 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005849 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004282 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005056 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004148 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003554 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003680 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006700 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004094 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004805 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013975 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003425 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011929 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004288 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005413 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003868 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011715 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005485 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004799 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003341 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003333 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003329 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003840 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003329 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003840 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004091 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004874 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003494 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003329 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007920 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011482 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003730 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004769 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003387 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005239 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004291 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004718 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003459 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005532 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003829 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003850 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004193 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005951 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011516 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003731 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011358 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003301 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004770 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003589 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003458 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004081 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010394 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003398 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004099 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005224 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004091 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003678 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004874 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004769 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003459 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005532 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007920 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003494 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003329 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011482 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003730 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005239 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004291 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003387 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004718 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004099 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003829 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003589 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005951 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003850 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003731 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004193 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011358 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003458 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004081 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010394 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003398 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011516 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003301 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004770 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005224 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005008 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006531 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003500 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004710 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005635 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004961 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004576 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007250 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003637 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005008 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006531 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003500 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004710 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006700 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005635 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004805 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003637 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004961 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004576 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6149 %
Double Excitation Contribution (+/-): 0.3795 % / 2.0056 %
||T1||/||T2|| : 6.3974
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 | | 0.946539 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.046795 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.046795 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.044152 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.031802 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.044152 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.031802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030887
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= 0.318348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274970 7.482304
2 0.319734 8.700401
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= 0.319734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274967 7.482228
2 0.319729 8.700278
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.057844581506117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3643 %
Double Excitation Contribution (+/-): 0.1587 % / 0.4771 %
||T1||/||T2|| : 12.5018
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 | 29 | | 0.686656 |
| 7 3 | 1 1 | 37 | | 0.686656 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003878 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003878 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003437 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004608 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004608 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003437 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009000 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003262 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004029 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005755 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003701 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004151 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003553 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005993 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004068 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005206 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011810 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003701 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004151 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003553 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005993 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004068 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005206 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003245 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009000 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010625 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003262 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008786 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003391 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004539 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011810 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005755 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004029 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003876 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004152 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003876 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004152 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003983 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003646 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004958 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003458 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003274 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008073 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008073 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011237 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003658 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011237 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003658 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003274 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005566 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004127 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004594 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003883 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005556 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004226 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011657 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010844 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003247 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004690 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003523 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003251 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003821 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010021 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003359 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011657 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008030 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004226 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005272 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003983 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003646 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004958 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011237 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003274 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008073 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003658 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003458 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003274 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011237 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003658 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005566 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004127 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004594 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008073 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011657 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004226 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003883 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005556 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008030 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004226 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010844 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003523 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003251 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003821 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010021 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003359 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011657 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003247 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004690 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005272 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003701 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003701 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010625 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008786 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003391 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004539 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.1110 % / 0.5619 %
||T1||/||T2|| : 12.1497
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 | 29 | | 0.690357 |
| 7 3 | 1 1 | 37 | | -0.690357 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003851 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003851 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003418 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004633 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004633 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003418 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004210 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014056 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003482 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003903 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004748 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011856 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004292 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005398 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005452 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003332 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003331 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004142 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003624 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003457 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005805 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004248 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005015 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004198 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011587 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003537 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003669 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003624 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004198 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003457 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005805 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004248 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005015 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004142 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003537 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003669 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006571 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004210 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004756 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014056 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003482 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011856 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004292 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005398 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003903 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011587 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005452 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004748 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003332 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003331 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003338 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003851 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003338 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003851 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004087 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003670 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004866 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003282 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003473 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003323 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007878 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011437 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003726 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004758 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003377 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005204 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004263 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004711 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003442 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005488 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003832 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003841 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004188 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005941 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011470 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003716 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011254 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003282 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004740 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003580 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003411 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004010 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010324 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003377 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003292 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004093 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005211 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004087 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003670 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004866 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003282 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004758 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003442 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005488 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007878 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003473 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003323 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011437 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003726 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005204 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004263 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003377 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004711 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003292 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004093 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003832 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003580 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005941 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003841 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003716 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004188 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011254 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003411 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004010 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010324 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003377 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011470 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003282 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004740 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005211 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004991 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006506 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003485 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004683 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005588 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004959 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004557 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007223 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003612 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004991 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006506 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003485 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004683 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006571 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005588 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004756 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003612 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004959 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004557 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275081 7.485345
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275081 7.485339
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.102492762389858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3650 %
Double Excitation Contribution (+/-): 0.1585 % / 0.4765 %
||T1||/||T2|| : 12.5089
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 | 29 | | 0.686652 |
| 7 3 | 1 1 | 37 | | 0.686652 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003877 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003877 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003436 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004607 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004607 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003436 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008984 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003258 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004027 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005750 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003699 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004142 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003549 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005987 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004062 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005199 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011795 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003699 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004142 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003549 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005987 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004062 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005199 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003243 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008984 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010625 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003258 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008771 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003389 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004535 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011795 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005750 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004027 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003874 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004153 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003874 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004153 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003981 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003644 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004956 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003455 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003272 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008069 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008069 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011231 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003658 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011231 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003658 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003272 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005561 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004124 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004593 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005549 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003883 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005555 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004226 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011652 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010834 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003245 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004687 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003518 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003247 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003815 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010015 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003356 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011652 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008024 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004226 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005271 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003981 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003644 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004956 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011231 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003272 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005549 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008069 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003658 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003455 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003272 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011231 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003658 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005561 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004124 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004593 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008069 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011652 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004226 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003883 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005555 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008024 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004226 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010834 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003518 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003247 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003815 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010015 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003356 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011652 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003245 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004687 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005271 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003699 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003699 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010625 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008771 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003389 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004535 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003188
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.872797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393453445 9.2340565503
2 0.7341241952 19.9765355332
3 0.8219396824 22.3661164964
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.038228575136927
@@ 6 2 -108.643449724489713
@@ 6 3 -108.555634237238522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3850 %
Double Excitation Contribution : 7.6150 %
||T1||/||T2|| : 3.4831
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 | | 0.946423 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166946 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106071 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192234
Printed all double excitations greater than 0.055191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4973 %
Double Excitation Contribution : 7.5027 %
||T1||/||T2|| : 3.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.949948 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094500 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057596 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055266 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055791 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076085 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056974 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.063246 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.069072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6543 %
Double Excitation Contribution : 67.3457 %
||T1||/||T2|| : 0.6963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.301999 |
| 6 1 | 1 1 | 1 | | 0.433040 |
| 6 1 | 1 2 | 9 | | -0.121443 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.577675 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.178930 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.469571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.114288
Printed all double excitations greater than 0.164129
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= 0.821940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339466 9.237350
2 0.734465 19.985812
3 0.823380 22.405320
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= 0.823380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339464 9.237278
2 0.734457 19.985583
3 0.823340 22.404223
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.554233845929929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4237 %
Double Excitation Contribution : 7.5763 %
||T1||/||T2|| : 3.4927
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 | | 0.946626 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166420 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105691 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192275
Printed all double excitations greater than 0.055050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5472 %
Double Excitation Contribution : 7.4528 %
||T1||/||T2|| : 3.5239
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 | 17 | | 0.950244 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.093508 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057455 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055175 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055651 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.075964 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056664 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.063115 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1450 %
Double Excitation Contribution : 66.8550 %
||T1||/||T2|| : 0.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.307818 |
| 6 1 | 1 1 | 1 | | 0.434384 |
| 6 1 | 1 2 | 9 | | -0.120678 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.575592 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.178183 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.467280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.115143
Printed all double excitations greater than 0.163530
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= 0.734457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339673 9.242970
2 0.735018 20.000851
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= 0.735018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339672 9.242941
2 0.735015 20.000768
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.642559203374134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4875 %
Double Excitation Contribution : 7.5125 %
||T1||/||T2|| : 3.5087
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 | | 0.946962 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165547 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105067 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192341
Printed all double excitations greater than 0.054818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6273 %
Double Excitation Contribution : 7.3727 %
||T1||/||T2|| : 3.5445
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 | 17 | | 0.950723 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091924 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057259 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055033 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055420 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.075755 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056199 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.062895 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192486
Printed all double excitations greater than 0.054305
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340556 9.267009
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340555 9.266969
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.037019048487068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7189 %
Double Excitation Contribution : 7.2811 %
||T1||/||T2|| : 3.5685
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 | | 0.948177 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162379 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.102796 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192581
Printed all double excitations greater than 0.053967
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.849238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2903771238 7.9015634820
2 0.7169330888 19.5087417317
3 0.7681140734 20.9014471679
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.087196795863477
@@ 6 2 -108.660640830901585
@@ 6 3 -108.609459846299444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4014 %
Double Excitation Contribution (+/-): 0.2996 % / 1.2990 %
||T1||/||T2|| : 7.8456
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 | | 0.974022 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034364 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060732 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.033152 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6674 %
Double Excitation Contribution (+/-): 0.3480 % / 1.9846 %
||T1||/||T2|| : 6.4708
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 | 17 | | 0.964088 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.064323 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031783 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032373 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.044495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8279 %
Double Excitation Contribution (+/-): 14.9540 % / 66.2182 %
||T1||/||T2|| : 0.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.280857 |
| 5 2 | 1 1 | 17 | | -0.158906 |
| 6 1 | 1 1 | 1 | | 0.259003 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.491828 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.367197 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.086782
Printed all double excitations greater than 0.180191
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= 0.768114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290595 7.907482
2 0.717456 19.522968
3 0.770756 20.973330
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= 0.770756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290593 7.907430
2 0.717445 19.522682
3 0.770674 20.971116
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.606899576578400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.2978 % / 1.2909 %
||T1||/||T2|| : 7.8703
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 | | 0.974073 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034252 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060462 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032984 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.3421 % / 1.9429 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.964256 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.062559 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031490 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032259 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.044008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1669 %
Double Excitation Contribution (+/-): 14.7474 % / 66.0857 %
||T1||/||T2|| : 0.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.287900 |
| 5 2 | 1 1 | 17 | | -0.150107 |
| 6 1 | 1 1 | 1 | | 0.262492 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.490479 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.364503 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.087560
Printed all double excitations greater than 0.179814
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= 0.717445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290730 7.911153
2 0.717765 19.531387
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= 0.717765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290729 7.911147
2 0.717764 19.531356
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.659809770894086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4174 %
Double Excitation Contribution (+/-): 0.2967 % / 1.2858 %
||T1||/||T2|| : 7.8859
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 | | 0.974106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034189 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060281 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032878 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7425 %
Double Excitation Contribution (+/-): 0.3387 % / 1.9188 %
||T1||/||T2|| : 6.5800
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 | 17 | | 0.964361 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.061535 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031328 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032196 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.043681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030050
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291745 7.938794
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291745 7.938776
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.085829247761652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4601 %
Double Excitation Contribution (+/-): 0.2894 % / 1.2505 %
||T1||/||T2|| : 7.9963
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 | | 0.974327 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033714 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059041 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032181 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.872797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393453445 9.2340565503
2 0.7341241952 19.9765355332
3 0.8219396824 22.3661164964
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.038228575136927
@@ 7 2 -108.643449724489699
@@ 7 3 -108.555634237238522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3850 %
Double Excitation Contribution : 7.6150 %
||T1||/||T2|| : 3.4831
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 | | 0.946423 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106071 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166946 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192234
Printed all double excitations greater than 0.055191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4973 %
Double Excitation Contribution : 7.5027 %
||T1||/||T2|| : 3.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.949948 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057596 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055266 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094500 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056974 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.063246 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055791 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076085 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.069072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6543 %
Double Excitation Contribution : 67.3457 %
||T1||/||T2|| : 0.6963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.301999 |
| 7 1 | 1 1 | 1 | | 0.433040 |
| 7 1 | 1 2 | 9 | | -0.121443 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.178930 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.577675 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.469571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.114288
Printed all double excitations greater than 0.164129
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= 0.821940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339466 9.237350
2 0.734465 19.985812
3 0.823380 22.405320
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= 0.823380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339464 9.237278
2 0.734457 19.985583
3 0.823340 22.404223
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.554233845929929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4237 %
Double Excitation Contribution : 7.5763 %
||T1||/||T2|| : 3.4927
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 | | 0.946626 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105691 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166420 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192275
Printed all double excitations greater than 0.055050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5472 %
Double Excitation Contribution : 7.4528 %
||T1||/||T2|| : 3.5239
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 | 20 | | 0.950244 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057455 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055175 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.093508 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056664 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.063115 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055651 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.075964 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.068793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1450 %
Double Excitation Contribution : 66.8550 %
||T1||/||T2|| : 0.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.307818 |
| 7 1 | 1 1 | 1 | | 0.434384 |
| 7 1 | 1 2 | 9 | | -0.120678 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.178183 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.575592 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.467280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.115143
Printed all double excitations greater than 0.163530
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= 0.734457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339673 9.242970
2 0.735018 20.000851
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= 0.735018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339672 9.242941
2 0.735015 20.000768
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.642559203374134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4875 %
Double Excitation Contribution : 7.5125 %
||T1||/||T2|| : 3.5087
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 | | 0.946962 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105067 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165547 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192341
Printed all double excitations greater than 0.054818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6273 %
Double Excitation Contribution : 7.3727 %
||T1||/||T2|| : 3.5445
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 | 20 | | 0.950723 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057259 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055033 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091924 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056199 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.062895 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055420 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.075755 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.068213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192486
Printed all double excitations greater than 0.054305
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340556 9.267009
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340555 9.266969
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.037019048487053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7189 %
Double Excitation Contribution : 7.2811 %
||T1||/||T2|| : 3.5685
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 | | 0.948177 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.102796 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162379 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192581
Printed all double excitations greater than 0.053967
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.849238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2903771238 7.9015634820
2 0.7169330888 19.5087417317
3 0.7681140734 20.9014471679
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.087196795863477
@@ 7 2 -108.660640830901585
@@ 7 3 -108.609459846299444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4014 %
Double Excitation Contribution (+/-): 0.2996 % / 1.2990 %
||T1||/||T2|| : 7.8456
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 | | 0.974022 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.033152 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060732 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034364 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6674 %
Double Excitation Contribution (+/-): 0.3480 % / 1.9846 %
||T1||/||T2|| : 6.4708
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 | 20 | | 0.964088 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.064323 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031783 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032373 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.044495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8279 %
Double Excitation Contribution (+/-): 14.9540 % / 66.2182 %
||T1||/||T2|| : 0.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.280857 |
| 5 3 | 1 1 | 20 | | -0.158906 |
| 7 1 | 1 1 | 1 | | 0.259003 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.367197 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.491828 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.086782
Printed all double excitations greater than 0.180191
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= 0.768114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290595 7.907482
2 0.717456 19.522968
3 0.770756 20.973330
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= 0.770756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290593 7.907430
2 0.717445 19.522682
3 0.770674 20.971116
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.606899576578400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.2978 % / 1.2909 %
||T1||/||T2|| : 7.8703
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 | | 0.974073 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032984 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060462 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034252 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.3421 % / 1.9429 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.964256 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.062559 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031490 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032259 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.044008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1669 %
Double Excitation Contribution (+/-): 14.7474 % / 66.0857 %
||T1||/||T2|| : 0.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.287900 |
| 5 3 | 1 1 | 20 | | -0.150107 |
| 7 1 | 1 1 | 1 | | 0.262492 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.364503 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.490479 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.087560
Printed all double excitations greater than 0.179814
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= 0.717445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290730 7.911153
2 0.717765 19.531387
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= 0.717765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290729 7.911147
2 0.717764 19.531356
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.659809770894086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4174 %
Double Excitation Contribution (+/-): 0.2967 % / 1.2858 %
||T1||/||T2|| : 7.8859
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 | | 0.974106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032878 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060281 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034189 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7425 %
Double Excitation Contribution (+/-): 0.3387 % / 1.9188 %
||T1||/||T2|| : 6.5800
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 | 20 | | 0.964361 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.061535 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031328 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032196 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.043681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030050
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291745 7.938794
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291745 7.938776
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.085829247761652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4601 %
Double Excitation Contribution (+/-): 0.2894 % / 1.2505 %
||T1||/||T2|| : 7.9963
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 | | 0.974327 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032181 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059041 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033714 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024818
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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= 0.953090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3542937744 9.6408240183
2 0.3692456574 10.0476854521
3 0.9375881811 25.5130722255
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.023280145286876
@@ 8 2 -109.008328262254707
@@ 8 3 -108.439985738624173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4001 %
Double Excitation Contribution : 2.5999 %
||T1||/||T2|| : 6.1207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.687170 |
| 7 2 | 1 1 | 7 | | 0.687170 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007016 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007016 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006541 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006541 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012745 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009532 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018930 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015149 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009654 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008861 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012408 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022979 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007456 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009654 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008861 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014490 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013841 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006461 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011369 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008160 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011369 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008160 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013841 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006461 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007315 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012745 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009532 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012408 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022979 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007456 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009654 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018930 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015149 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009654 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014490 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007315 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008035 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007551 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009530 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006535 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022454 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016011 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007215 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022454 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007215 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010096 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008802 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009654 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016011 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007419 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007419 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007249 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007249 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023512 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011838 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011838 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008509 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023512 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008509 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011073 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008035 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007551 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009530 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006535 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016011 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016011 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022454 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007215 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022454 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007215 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010096 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008802 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009654 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011838 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007419 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007249 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008509 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007419 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007249 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011838 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023512 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023512 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008509 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011073 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012745 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007757 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018906 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009654 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015724 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010001 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011076 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009654 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006690 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018197 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009532 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009864 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014490 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011687 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010118 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010963 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006592 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012745 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011076 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009654 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010001 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009532 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007757 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018906 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009654 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009864 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014490 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011687 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010118 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010963 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006592 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018197 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015724 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.006450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8715 %
Double Excitation Contribution : 4.1285 %
||T1||/||T2|| : 4.8189
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 | 15 | | 0.683682 |
| 7 2 | 1 1 | 7 | | 0.683682 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073661 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046691 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073661 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2025 %
Double Excitation Contribution : 16.7975 %
||T1||/||T2|| : 2.2256
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 | 16 | | 0.636162 |
| 7 2 | 2 1 | 8 | | 0.636204 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.103593 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.103598 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.107644 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.107650 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.097001 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.095431 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.114411 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.114405 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.095422 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.096995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.182431
Printed all double excitations greater than 0.081970
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= 0.937588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354416 9.644144
2 0.369386 10.051511
3 0.937726 25.516813
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= 0.937726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354415 9.644116
2 0.369385 10.051479
3 0.937725 25.516782
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.439849394140282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4003 %
Double Excitation Contribution : 2.5997 %
||T1||/||T2|| : 6.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.687167 |
| 7 2 | 1 1 | 7 | | 0.687167 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007016 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007016 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006542 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006542 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012744 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009531 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018935 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015160 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009653 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008862 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012412 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022987 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007460 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009653 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008862 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014488 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013839 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006464 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011367 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008162 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011367 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008162 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013839 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006464 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007318 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012744 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009531 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012412 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022987 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007460 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009653 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018935 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015160 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009653 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014488 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007318 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008034 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007550 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009529 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006536 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022450 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016009 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007215 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022450 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007215 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010093 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008799 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009654 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016009 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007418 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007418 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007249 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007249 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023509 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011838 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011838 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008508 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023509 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008508 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011071 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008034 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007550 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009529 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006536 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016009 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016009 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022450 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007215 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022450 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007215 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010094 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008800 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009654 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011838 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007418 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007249 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008508 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007418 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007249 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011838 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023509 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023509 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008508 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011071 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012744 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007739 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018916 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009653 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015717 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009993 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011089 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009653 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006690 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018189 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009531 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009858 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014488 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011680 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010111 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010958 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006592 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012744 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011089 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009653 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009993 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009531 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007739 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018916 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009653 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009858 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014488 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011680 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010111 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010958 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006592 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018189 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015717 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.006449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8757 %
Double Excitation Contribution : 4.1243 %
||T1||/||T2|| : 4.8215
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 | 15 | | 0.683692 |
| 7 2 | 1 1 | 7 | | 0.683691 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073541 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046662 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073541 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2640 %
Double Excitation Contribution : 16.7360 %
||T1||/||T2|| : 2.2305
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 | 16 | | 0.636385 |
| 7 2 | 2 1 | 8 | | 0.636422 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.103532 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.103536 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.107152 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.107157 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.096915 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.095114 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.114296 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.114291 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.095108 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.096910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.182498
Printed all double excitations greater than 0.081819
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= 0.369385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357924 9.739598
2 0.373385 10.160336
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= 0.373385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357905 9.739092
2 0.373364 10.159759
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.004209645472258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4105 %
Double Excitation Contribution : 2.5895 %
||T1||/||T2|| : 6.1334
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 | 15 | | -0.687040 |
| 7 2 | 1 1 | 7 | | 0.687040 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007050 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007050 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006565 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006565 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012679 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009446 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019128 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015469 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009638 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008872 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012558 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023177 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007580 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009638 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008872 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014411 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013820 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006540 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011334 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008202 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011334 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008202 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013820 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006540 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007370 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012679 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009446 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012558 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023177 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007580 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009638 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019128 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015469 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009638 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014411 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007370 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008012 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007535 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009500 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006540 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022341 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015886 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007206 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022341 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007206 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009976 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008687 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009611 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015886 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007380 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007380 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007233 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007233 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023401 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011824 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011824 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008497 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023401 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008497 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011034 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008012 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007535 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009500 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006540 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015886 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015886 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022341 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007206 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022341 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007206 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009976 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008687 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009611 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011824 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007380 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007233 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008497 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007380 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007233 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011824 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023401 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023401 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008497 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011034 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012679 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007160 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019186 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009638 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015515 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009681 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011478 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009638 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006660 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018001 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009446 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009613 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014411 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011496 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009966 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010853 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006585 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012679 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011478 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009638 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009681 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009446 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007160 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019186 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009638 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009613 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014411 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011496 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009966 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010853 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006585 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018001 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015515 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.006437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9983 %
Double Excitation Contribution : 4.0017 %
||T1||/||T2|| : 4.8979
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 | 15 | | 0.683974 |
| 7 2 | 1 1 | 7 | | 0.683974 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069935 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.045913 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069935 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.045913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040008
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357977 9.741041
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.019597256035169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4105 %
Double Excitation Contribution : 2.5895 %
||T1||/||T2|| : 6.1334
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 | 15 | | -0.687040 |
| 7 2 | 1 1 | 7 | | 0.687040 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007050 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007050 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006565 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006565 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012679 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009446 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019128 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015469 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009638 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008872 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012558 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023177 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007580 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009638 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008872 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014411 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013820 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006540 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011334 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008202 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011334 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008202 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013820 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006540 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007370 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012679 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009446 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012558 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023177 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007580 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009638 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019128 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015469 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009638 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014411 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007370 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008012 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007535 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009500 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006540 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022341 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015886 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007206 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022341 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007206 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009976 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008687 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009611 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015886 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007380 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007380 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007233 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007233 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023401 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011824 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011824 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008497 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023401 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008497 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011034 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008012 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007535 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009500 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006540 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015886 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015886 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022341 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007206 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022341 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007206 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009976 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008687 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009611 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011824 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007380 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007233 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008497 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007380 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007233 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011824 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023401 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023401 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008497 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011034 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012679 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007160 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019186 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009638 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015515 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009681 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011478 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009638 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006660 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018001 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009446 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009613 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014411 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011496 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009966 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010853 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006585 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012679 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011478 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009638 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009681 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009446 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007160 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019186 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009638 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009613 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014411 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011496 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009966 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010853 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006585 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018001 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015515 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.006437
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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= 0.864619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3172406338 8.6325567722
2 0.3466853395 9.4337879722
3 0.7613114635 20.7163387363
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.060333285924074
@@ 8 2 -109.030888580216327
@@ 8 3 -108.616262456199749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.1130 % / 0.5676 %
||T1||/||T2|| : 12.0803
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 | 15 | | 0.690494 |
| 7 2 | 1 1 | 7 | | 0.690494 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003837 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003837 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003413 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003413 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003639 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005614 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006944 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004635 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010189 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009248 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004635 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003567 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006783 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003789 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006783 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003789 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003567 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003831 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003639 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006795 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010189 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004840 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009248 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005614 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006944 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003322 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003831 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003322 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004095 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004880 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011511 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003331 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003477 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005567 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003733 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003510 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004777 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003393 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005261 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004312 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004724 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007951 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003825 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003740 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003595 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011436 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003317 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004791 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003490 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005418 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011547 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005957 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004103 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004588 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004132 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010441 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003412 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003856 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004196 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005231 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004095 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004880 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003510 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007951 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004777 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011511 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003733 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005261 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004312 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003331 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003393 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004724 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003477 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005567 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003825 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005418 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005957 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003740 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003595 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003856 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011436 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003490 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004132 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010441 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003412 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004103 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004588 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011547 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004196 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003317 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004791 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005231 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005019 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007288 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006448 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004757 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004310 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005167 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004963 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008851 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003511 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004730 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004835 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007268 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003522 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005884 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004307 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005084 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005510 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003347 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003334 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005019 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006795 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004840 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005167 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004963 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004310 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003511 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004730 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007288 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006448 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004835 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007268 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003522 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005884 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004307 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005084 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005510 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003347 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003334 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008851 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7943 %
Double Excitation Contribution (+/-): 0.1400 % / 1.0657 %
||T1||/||T2|| : 9.0521
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 | 15 | | 0.691707 |
| 7 2 | 1 1 | 7 | | -0.691707 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037583 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023704 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037583 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3207 %
Double Excitation Contribution (+/-): 0.6798 % / 96.9996 %
||T1||/||T2|| : 0.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.088339 |
| 8 1 | 1 2 | 4 | | -0.118418 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674715 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.030468
Printed all double excitations greater than 0.197666
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= 0.761311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317801 8.647818
2 0.347464 9.454966
3 0.764400 20.800388
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= 0.764400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317787 8.647425
2 0.347445 9.454472
3 0.764314 20.798049
Converged root to diff. 0.000086 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.613259642994763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3210 %
Double Excitation Contribution (+/-): 0.1126 % / 0.5664 %
||T1||/||T2|| : 12.0948
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 | 15 | | 0.690463 |
| 7 2 | 1 1 | 7 | | 0.690463 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003840 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003840 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003414 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003414 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003636 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005624 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006967 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004635 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010178 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009259 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004635 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003566 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006772 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003791 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006772 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003791 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003566 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003836 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003636 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006746 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010178 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004821 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009259 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005624 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006967 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003327 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003836 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003327 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004094 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003680 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004877 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011495 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003330 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003473 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005551 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003731 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003502 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004774 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003390 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005248 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004301 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004721 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007933 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003827 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003736 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003592 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011394 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003311 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004780 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003471 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005419 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011529 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005955 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004101 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004581 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004103 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010414 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003404 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003853 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004195 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005227 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004094 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003680 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004877 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003502 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007933 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004774 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011495 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003731 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005248 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004301 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003330 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003390 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004721 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003473 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005551 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003827 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005419 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005955 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003736 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003592 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003853 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011394 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003471 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004103 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010414 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003404 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004101 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004581 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011529 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004195 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003311 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004780 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005227 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005013 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006538 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007231 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006469 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004742 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004288 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005191 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004962 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008827 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003504 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004719 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004816 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007258 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003511 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005869 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004295 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005069 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005497 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003343 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003333 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005013 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006538 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006746 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004821 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005191 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004962 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004288 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003504 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004719 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007231 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006469 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004816 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007258 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003511 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005869 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004295 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005069 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005497 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003343 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003333 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008827 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.003296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8034 %
Double Excitation Contribution (+/-): 0.1395 % / 1.0571 %
||T1||/||T2|| : 9.0867
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 | 15 | | 0.691706 |
| 7 2 | 1 1 | 7 | | -0.691706 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037165 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023606 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037165 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3549 %
Double Excitation Contribution (+/-): 0.6753 % / 96.9698 %
||T1||/||T2|| : 0.1553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.089326 |
| 8 1 | 1 2 | 4 | | -0.119090 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674562 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.030691
Printed all double excitations greater than 0.197631
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= 0.347445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319629 8.697538
2 0.349991 9.523741
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= 0.349991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319620 8.697306
2 0.349980 9.523453
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.027593446314697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3268 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5621 %
||T1||/||T2|| : 12.1467
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 | 15 | | 0.690361 |
| 7 2 | 1 1 | 7 | | 0.690361 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003851 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003851 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003417 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003417 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003624 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005658 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007027 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004633 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010144 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009282 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003284 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004633 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003562 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006736 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003795 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006736 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003795 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003562 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003848 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003624 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006583 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010144 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004761 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009282 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003284 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005658 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007027 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003337 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003848 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003337 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004086 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003671 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004867 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003282 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011441 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003325 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003444 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005491 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003726 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003475 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004758 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003378 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005207 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004265 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004712 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007880 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003831 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003719 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003580 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011261 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003284 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003414 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005420 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003292 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011473 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005943 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004093 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004559 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004017 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010329 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003379 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003842 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004188 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005212 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004086 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003671 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004867 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003282 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003475 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007880 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004758 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011441 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003726 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005207 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004265 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003325 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003378 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004712 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003444 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005491 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003831 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005420 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005943 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003292 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003719 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003580 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003842 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011261 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003414 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004017 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010329 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003379 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004093 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004559 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011473 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004188 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003284 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005212 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004993 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006509 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007045 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006528 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004690 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004203 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005256 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004959 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008744 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003487 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004685 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004752 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007225 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003458 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005807 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004252 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005019 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005454 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003332 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003330 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004993 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006509 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006583 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004761 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005256 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004959 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004203 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003487 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004685 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007045 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006528 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004752 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007225 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003458 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005807 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004252 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005019 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005454 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003332 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003330 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008744 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8331 %
Double Excitation Contribution (+/-): 0.1377 % / 1.0292 %
||T1||/||T2|| : 9.2031
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 | 15 | | 0.691704 |
| 7 2 | 1 1 | 7 | | -0.691704 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035817 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023336 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035817 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021605
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319721 8.700044
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319720 8.700035
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.057853490638337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3268 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5621 %
||T1||/||T2|| : 12.1467
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 | 15 | | 0.690361 |
| 7 2 | 1 1 | 7 | | 0.690361 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003851 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003851 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003417 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003417 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003624 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005658 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007027 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004633 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010144 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009282 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003284 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004633 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003562 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006736 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003795 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006736 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003795 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003562 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003848 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003624 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006583 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010144 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004761 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009282 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003284 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005658 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007027 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003337 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003848 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003337 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004086 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003671 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004867 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003282 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011441 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003325 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003444 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005491 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003726 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003475 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004758 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003378 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005207 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004265 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004712 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007880 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003831 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003719 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003580 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011261 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003284 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003414 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005420 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003292 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011473 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005943 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004093 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004559 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004017 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010329 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003379 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003842 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004188 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005212 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004086 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003671 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004867 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003282 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003475 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007880 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004758 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011441 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003726 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005207 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004265 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003325 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003378 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004712 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003444 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005491 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003831 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005420 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005943 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003292 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003719 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003580 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003842 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011261 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003414 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004017 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010329 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003379 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004093 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004559 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011473 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004188 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003284 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005212 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004993 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006509 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007045 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006528 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004690 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004203 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005256 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004959 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008744 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003487 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004685 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004752 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007225 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003458 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005807 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004252 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005019 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005454 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003332 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003330 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004993 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006509 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006583 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004761 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005256 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004959 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004203 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003487 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004685 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007045 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006528 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004752 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007225 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003458 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005807 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004252 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005019 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005454 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003332 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003330 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008744 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003282
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9809409155
Total MP2 energy: -109.3605620217
Total CC2 energy: -109.3676521284
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6689013 | 18.20173 | 146806.875 | 94.57 |
| ^1Ag | 2 | 0.7879423 | 21.44100 | 172933.348 | 96.31 |
| ^1Ag | 3 | 0.8100095 | 22.04148 | 177776.538 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6242862 | 16.98769 | 137014.989 | 98.41 |
| ^3Ag | 2 | 0.7476932 | 20.34577 | 164099.693 | 98.94 |
| ^3Ag | 3 | 0.7814865 | 21.26533 | 171516.466 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5179676 | 14.09461 | 113680.742 | 92.50 |
| ^1B3u | 2 | 0.7145702 | 19.44444 | 156830.029 | 96.98 |
| ^1B3u | 3 | 0.7566760 | 20.59020 | 166071.185 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4220550 | 11.48470 | 92630.375 | 98.43 |
| ^3B3u | 2 | 0.6874335 | 18.70602 | 150874.219 | 99.08 |
| ^3B3u | 3 | 0.7499536 | 20.40728 | 164595.785 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5179676 | 14.09461 | 113680.742 | 92.50 |
| ^1B2u | 2 | 0.7145702 | 19.44444 | 156830.029 | 96.98 |
| ^1B2u | 3 | 0.7566760 | 20.59020 | 166071.185 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4220550 | 11.48470 | 92630.375 | 98.43 |
| ^3B2u | 2 | 0.6874335 | 18.70602 | 150874.219 | 99.08 |
| ^3B2u | 3 | 0.7499536 | 20.40728 | 164595.785 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8117140 | 22.08786 | 178150.638 | 96.55 |
| ^1B1g | 2 | 0.8163860 | 22.21499 | 179176.021 | 96.84 |
| ^1B1g | 3 | 1.2061864 | 32.82200 | 264727.307 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7992144 | 21.74773 | 175407.291 | 99.12 |
| ^3B1g | 2 | 0.8169982 | 22.23165 | 179310.367 | 98.99 |
| ^3B1g | 3 | 1.1992136 | 32.63226 | 263196.969 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3948335 | 10.74397 | 86655.943 | 97.79 |
| ^1B1u | 2 | 0.5809895 | 15.80953 | 127512.455 | 97.29 |
| ^1B1u | 3 | 0.6818221 | 18.55332 | 149642.656 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2942430 | 8.00676 | 64578.884 | 99.51 |
| ^3B1u | 2 | 0.3360197 | 9.14356 | 73747.790 | 99.49 |
| ^3B1u | 3 | 0.6530940 | 17.77159 | 143337.566 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3444234 | 9.37224 | 75592.189 | 95.30 |
| ^1B2g | 2 | 0.7596487 | 20.67109 | 166723.607 | 96.50 |
| ^1B2g | 3 | 0.8796143 | 23.93552 | 193053.029 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2974129 | 8.09302 | 65274.587 | 98.81 |
| ^3B2g | 2 | 0.7406392 | 20.15382 | 162551.504 | 98.97 |
| ^3B2g | 3 | 0.8671130 | 23.59534 | 190309.299 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3444234 | 9.37224 | 75592.189 | 95.30 |
| ^1B3g | 2 | 0.7596487 | 20.67109 | 166723.607 | 96.50 |
| ^1B3g | 3 | 0.8796143 | 23.93552 | 193053.029 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2974129 | 8.09302 | 65274.587 | 98.81 |
| ^3B3g | 2 | 0.7406392 | 20.15382 | 162551.504 | 98.97 |
| ^3B3g | 3 | 0.8671130 | 23.59534 | 190309.299 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3741179 | 10.18027 | 82109.387 | 98.15 |
| ^1Au | 2 | 0.3948333 | 10.74396 | 86655.896 | 97.79 |
| ^1Au | 3 | 0.9763985 | 26.56916 | 214294.705 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3360201 | 9.14357 | 73747.876 | 99.49 |
| ^3Au | 2 | 0.3727651 | 10.14346 | 81812.489 | 99.32 |
| ^3Au | 3 | 0.9657448 | 26.27925 | 211956.471 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6987507842
2 ^1Ag -108.5797098108
3 ^1Ag -108.5576426126
1 ^3Ag -108.7433658998
2 ^3Ag -108.6199589068
3 ^3Ag -108.5861656022
1 ^1B3u -108.8496845525
2 ^1B3u -108.6530819315
3 ^1B3u -108.6109761286
1 ^3B3u -108.9455970831
2 ^3B3u -108.6802185993
3 ^3B3u -108.6176985455
1 ^1B2u -108.8496845525
2 ^1B2u -108.6530819315
3 ^1B2u -108.6109761286
1 ^3B2u -108.9455970831
2 ^3B2u -108.6802185993
3 ^3B2u -108.6176985455
1 ^1B1g -108.5559380904
2 ^1B1g -108.5512661002
3 ^1B1g -108.1614657555
1 ^3B1g -108.5684376971
2 ^3B1g -108.5506539761
3 ^3B1g -108.1684384869
1 ^1B1u -108.9728185978
2 ^1B1u -108.7866626283
3 ^1B1u -108.6858300113
1 ^3B1u -109.0734090803
2 ^3B1u -109.0316324708
3 ^3B1u -108.7145581175
1 ^1B2g -109.0232287699
2 ^1B2g -108.6080034755
3 ^1B2g -108.4880377990
1 ^3B2g -109.0702392242
2 ^3B2g -108.6270129756
3 ^3B2g -108.5005391511
1 ^1B3g -109.0232287699
2 ^1B3g -108.6080034755
3 ^1B3g -108.4880377990
1 ^3B3g -109.0702392242
2 ^3B3g -108.6270129756
3 ^3B3g -108.5005391511
1 ^1Au -108.9935342291
2 ^1Au -108.9728188106
3 ^1Au -108.3912536006
1 ^3Au -109.0316320774
2 ^3Au -108.9948869956
3 ^3Au -108.4019073765
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3676521284
Total CCSD energy: -109.3573450013
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6735526 | 18.32830 | 147827.716 | 93.13 |
| ^1Ag | 2 | 0.7374863 | 20.06802 | 161859.530 | 17.88 |
| ^1Ag | 3 | 0.7866055 | 21.40463 | 172639.960 | 87.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6280861 | 17.09109 | 137848.956 | 98.47 |
| ^3Ag | 2 | 0.7443233 | 20.25407 | 163360.087 | 98.58 |
| ^3Ag | 3 | 0.7689703 | 20.92475 | 168769.475 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5031874 | 13.69242 | 110436.860 | 85.33 |
| ^1B3u | 2 | 0.7026855 | 19.12105 | 154221.641 | 95.71 |
| ^1B3u | 3 | 0.7567547 | 20.59234 | 166088.464 | 90.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4163997 | 11.33081 | 91389.168 | 97.97 |
| ^3B3u | 2 | 0.6769466 | 18.42066 | 148572.615 | 98.90 |
| ^3B3u | 3 | 0.7282441 | 19.81653 | 159831.113 | 71.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5031874 | 13.69242 | 110436.860 | 85.33 |
| ^1B2u | 2 | 0.7026855 | 19.12105 | 154221.641 | 95.71 |
| ^1B2u | 3 | 0.7567547 | 20.59234 | 166088.464 | 90.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4163997 | 11.33081 | 91389.168 | 97.97 |
| ^3B2u | 2 | 0.6769466 | 18.42066 | 148572.615 | 98.90 |
| ^3B2u | 3 | 0.7282441 | 19.81653 | 159831.113 | 71.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7842000 | 21.33917 | 172112.007 | 85.90 |
| ^1B1g | 2 | 0.7946081 | 21.62239 | 174396.312 | 91.36 |
| ^1B1g | 3 | 0.8069750 | 21.95891 | 177110.546 | 1.59 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7407900 | 20.15792 | 162584.609 | 13.60 |
| ^3B1g | 2 | 0.7814238 | 21.26362 | 171502.692 | 6.07 |
| ^3B1g | 3 | 0.7825794 | 21.29507 | 171756.331 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3788130 | 10.30803 | 83139.847 | 96.42 |
| ^1B1u | 2 | 0.5807904 | 15.80411 | 127468.755 | 96.41 |
| ^1B1u | 3 | 0.6901816 | 18.78080 | 151477.361 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2742405 | 7.46246 | 60188.831 | 99.42 |
| ^3B1u | 2 | 0.3210773 | 8.73696 | 70468.314 | 99.38 |
| ^3B1u | 3 | 0.6561845 | 17.85569 | 144015.848 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3427634 | 9.32707 | 75227.860 | 94.16 |
| ^1B2g | 2 | 0.7469043 | 20.32430 | 163926.544 | 94.64 |
| ^1B2g | 3 | 0.8727973 | 23.75002 | 191556.853 | 81.08 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2935040 | 7.98665 | 64416.678 | 98.73 |
| ^3B2g | 2 | 0.7285677 | 19.82534 | 159902.123 | 98.55 |
| ^3B2g | 3 | 0.8492383 | 23.10895 | 186386.256 | 86.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3427634 | 9.32707 | 75227.860 | 94.16 |
| ^1B3g | 2 | 0.7469043 | 20.32430 | 163926.544 | 94.64 |
| ^1B3g | 3 | 0.8727973 | 23.75002 | 191556.853 | 81.08 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2935040 | 7.98665 | 64416.678 | 98.73 |
| ^3B3g | 2 | 0.7285677 | 19.82534 | 159902.123 | 98.55 |
| ^3B3g | 3 | 0.8492383 | 23.10895 | 186386.256 | 86.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3619409 | 9.84891 | 79436.835 | 97.51 |
| ^1Au | 2 | 0.3788131 | 10.30803 | 83139.858 | 96.42 |
| ^1Au | 3 | 0.9530899 | 25.93490 | 209179.062 | 89.37 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3210775 | 8.73696 | 70468.364 | 99.38 |
| ^3Au | 2 | 0.3552240 | 9.66614 | 77962.658 | 98.99 |
| ^3Au | 3 | 0.8646191 | 23.52748 | 189761.955 | 3.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6837923600
2 ^1Ag -108.6198587126
3 ^1Ag -108.5707394581
1 ^3Ag -108.7292589398
2 ^3Ag -108.6130216710
3 ^3Ag -108.5883746847
1 ^1B3u -108.8541576363
2 ^1B3u -108.6546594965
3 ^1B3u -108.6005902721
1 ^3B3u -108.9409453099
2 ^3B3u -108.6803983522
3 ^3B3u -108.6291008614
1 ^1B2u -108.8541576363
2 ^1B2u -108.6546594965
3 ^1B2u -108.6005902721
1 ^3B2u -108.9409453099
2 ^3B2u -108.6803983522
3 ^3B2u -108.6291008614
1 ^1B1g -108.5731449910
2 ^1B1g -108.5627369280
3 ^1B1g -108.5503699691
1 ^3B1g -108.6165550099
2 ^3B1g -108.5759212314
3 ^3B1g -108.5747655668
1 ^1B1u -108.9785319837
2 ^1B1u -108.7765546146
3 ^1B1u -108.6671633553
1 ^3B1u -109.0831045060
2 ^3B1u -109.0362677336
3 ^3B1u -108.7011605096
1 ^1B2g -109.0145816464
2 ^1B2g -108.6104407051
3 ^1B2g -108.4845477491
1 ^3B2g -109.0638410178
2 ^3B2g -108.6287773159
3 ^3B2g -108.5081067258
1 ^1B3g -109.0145816464
2 ^1B3g -108.6104407051
3 ^1B3g -108.4845477491
1 ^3B3g -109.0638410178
2 ^3B3g -108.6287773159
3 ^3B3g -108.5081067258
1 ^1Au -108.9954041452
2 ^1Au -108.9785319337
3 ^1Au -108.4042550603
1 ^3Au -109.0362675079
2 ^3Au -109.0021209895
3 ^3Au -108.4927259090
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3573450013
Total CC3 energy: -109.3775739197
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6517457 | 17.73490 | 143041.638 | 17.18 |
| ^1Ag | 2 | 0.6700237 | 18.23227 | 147053.203 | 82.79 |
| ^1Ag | 3 | 0.7249699 | 19.72744 | 159112.505 | 10.80 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6235485 | 16.96762 | 136853.067 | 98.06 |
| ^3Ag | 2 | 0.7389832 | 20.10876 | 162188.064 | 98.00 |
| ^3Ag | 3 | 0.7596467 | 20.67104 | 166723.183 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4928797 | 13.41194 | 108174.581 | 76.67 |
| ^1B3u | 2 | 0.6914636 | 18.81568 | 151758.723 | 93.91 |
| ^1B3u | 3 | 0.7105558 | 19.33521 | 155948.978 | 22.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4144620 | 11.27808 | 90963.887 | 97.09 |
| ^3B3u | 2 | 0.6366025 | 17.32283 | 139718.092 | 8.44 |
| ^3B3u | 3 | 0.6675865 | 18.16595 | 146518.291 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4928797 | 13.41194 | 108174.581 | 76.67 |
| ^1B2u | 2 | 0.6914636 | 18.81568 | 151758.723 | 93.91 |
| ^1B2u | 3 | 0.7105558 | 19.33521 | 155948.978 | 22.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4144620 | 11.27808 | 90963.887 | 97.09 |
| ^3B2u | 2 | 0.6366025 | 17.32283 | 139718.092 | 8.44 |
| ^3B2u | 3 | 0.6675865 | 18.16595 | 146518.291 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6970243 | 18.96700 | 152979.156 | 0.55 |
| ^1B1g | 2 | 0.7650513 | 20.81811 | 167909.357 | 65.94 |
| ^1B1g | 3 | 0.7768759 | 21.13987 | 170504.552 | 75.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6576374 | 17.89522 | 144334.725 | 1.89 |
| ^3B1g | 2 | 0.6695967 | 18.22065 | 146959.495 | 0.09 |
| ^3B1g | 3 | 0.7104036 | 19.33107 | 155915.568 | 10.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3733634 | 10.15974 | 81943.802 | 96.00 |
| ^1B1u | 2 | 0.5535169 | 15.06196 | 121482.925 | 96.00 |
| ^1B1u | 3 | 0.6847075 | 18.63184 | 150275.929 | 92.33 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2750812 | 7.48534 | 60373.335 | 99.36 |
| ^3B1u | 2 | 0.3197293 | 8.70028 | 70172.478 | 99.33 |
| ^3B1u | 3 | 0.6501859 | 17.69246 | 142699.307 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3405549 | 9.26697 | 74743.154 | 92.72 |
| ^1B2g | 2 | 0.7350147 | 20.00077 | 161317.082 | 92.63 |
| ^1B2g | 3 | 0.8233401 | 22.40422 | 180702.258 | 33.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2917447 | 7.93878 | 64030.554 | 98.46 |
| ^3B2g | 2 | 0.7177641 | 19.53136 | 157531.021 | 97.74 |
| ^3B2g | 3 | 0.7706743 | 20.97112 | 169143.466 | 19.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3405549 | 9.26697 | 74743.154 | 92.72 |
| ^1B3g | 2 | 0.7350147 | 20.00077 | 161317.082 | 92.63 |
| ^1B3g | 3 | 0.8233401 | 22.40422 | 180702.258 | 33.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2917447 | 7.93878 | 64030.554 | 98.46 |
| ^3B3g | 2 | 0.7177641 | 19.53136 | 157531.021 | 97.74 |
| ^3B3g | 3 | 0.7706743 | 20.97112 | 169143.466 | 19.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3579767 | 9.74104 | 78566.796 | 97.41 |
| ^1Au | 2 | 0.3733643 | 10.15976 | 81943.986 | 96.00 |
| ^1Au | 3 | 0.9377245 | 25.51678 | 205806.743 | 83.26 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3197204 | 8.70004 | 70170.523 | 99.33 |
| ^3Au | 2 | 0.3499805 | 9.52345 | 76811.835 | 98.83 |
| ^3Au | 3 | 0.7643143 | 20.79805 | 167747.593 | 2.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7258282573
2 ^1Ag -108.7075502189
3 ^1Ag -108.6526039980
1 ^3Ag -108.7540254612
2 ^3Ag -108.6385907209
3 ^3Ag -108.6179271965
1 ^1B3u -108.8846942567
2 ^1B3u -108.6861102925
3 ^1B3u -108.6670180889
1 ^3B3u -108.9631119530
2 ^3B3u -108.7409714439
3 ^3B3u -108.7099874595
1 ^1B2u -108.8846942567
2 ^1B2u -108.6861102925
3 ^1B2u -108.6670180889
1 ^3B2u -108.9631119530
2 ^3B2u -108.7409714439
3 ^3B2u -108.7099874595
1 ^1B1g -108.6805495935
2 ^1B1g -108.6125225891
3 ^1B1g -108.6006980119
1 ^3B1g -108.7199365190
2 ^3B1g -108.7079771858
3 ^3B1g -108.6671703139
1 ^1B1u -109.0042104845
2 ^1B1u -108.8240569806
3 ^1B1u -108.6928664001
1 ^3B1u -109.1024927624
2 ^3B1u -109.0578445815
3 ^3B1u -108.7273880289
1 ^1B2g -109.0370190485
2 ^1B2g -108.6425592034
3 ^1B2g -108.5542338459
1 ^3B2g -109.0858292478
2 ^3B2g -108.6598097709
3 ^3B2g -108.6068995766
1 ^1B3g -109.0370190485
2 ^1B3g -108.6425592034
3 ^1B3g -108.5542338459
1 ^3B3g -109.0858292478
2 ^3B3g -108.6598097709
3 ^3B3g -108.6068995766
1 ^1Au -109.0195972560
2 ^1Au -109.0042096455
3 ^1Au -108.4398493941
1 ^3Au -109.0578534906
2 ^3Au -109.0275934463
3 ^3Au -108.6132596430
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7792.808 1675.737
Date and time (Linux) : Wed Oct 9 09:53:21 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 9 minutes 53 seconds
Total wall time used in DALTON: 27 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 09:53:21 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink